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Electronic Properties of Single-Wall Carbon Nanotubes and Their Dependence on Synthetic Methods
Dan A. Buzatu, Alexandru Sorin Biris, Alexandru Radu Biris, Dan Miron Lupu, Jerry Anthony Darsey, and Malay K. Mazumder

AbstractSince their discovery in 1991, carbon nanotubes have been intensively studied, and a number of new applications have been identied. Applications range from nanoelectronics to hydrogen absorption for battery electrodes and fuel cells. Because of their high electrical conductivity and strength, high-sensitivity atomic force microscopes already use carbon nanotubes for their tips, and carbon nanostructures are also used as electron beam emitters for medical and scientic equipment. Electron emission is directly correlated with the work function and the ionization potential of carbon nanotubes. Gaussian 98 software was used to perform theoretical quantum calculations on a limited set of HyperChem 5.01 simulated metallic single-wall carbon nanotubes. These initial sets of calculations show that bandgaps and work functions of these small carbon nanostructures are dependent upon the diameter of the tubes, and to a lesser degree so is the ionization potential. In addition, we demonstrate how the manufacturing methods can directly affect the diameter of the nanotubes produced, and therefore directly inuence the electrical properties of the nanotubes. Index TermsComputational, electronic properties, ionization potential, nanotubes, synthesis, work function.

I. INTRODUCTION

INCE their discovery, carbon nanotubes have been proposed and used for a number of potential applications ranging from nanoelectronics [1] to eld emitters [2] or atomic force microscopes (AFM) tips [3]. This is because of their exceptional mechanical and electrical properties. They possess high mechanical strength and have a wide range of electrical conductivities, ranging from insulating to conducting. Carbon nanotubes can be made in a wide range of diameters and lengths based on the particular preparation method used [4]. If the tubes are formed by only one carbon sheet, they are

called single-wall carbon nanotubes (SW-CNT), while if they are made of a number of concentric coiled carbon sheets, they are called multiwall carbon nanotubes (MWCNT). The electrical and the mechanical properties are different for SWCNT and MWCNT. Furthermore, two SWCNT with different lengths and diameters will not have the same mechanical, optical, and electrical characteristics. The most interesting properties of carbon nanotubes are the bandgap, ionization potential, high current-carrying capacity, hydrogen absorption, and eld emission. In order to explore the full potential of carbon nanotubes, a comprehensive understanding of their electronic properties is required. Papers have previously reported trends in nanotube bandgap variations with tube diameter [5], although some of the results are still controversial. Carbon nanotubes have been shown to have extremely high and stable current densities of 10 A/cm [6], whereas other conductors like copper burn at about 10 A/cm . Carbon nanotubes have also been found to be excellent eld emitters, which makes them suitable for at panel display applications [7]. This paper discusses the effects of diameter size on a nanotubes electronic properties (especially the work function and the ionization potential) as calculated by accurate ab-initio quantum methods. It then demonstrates how different fabrication techniques can be used to produce different diameter nanotubes which maintain the relationships between diameter and electronic character. II. THEORETICAL CALCULATIONS Molecular simulations and orbital calculations represent some of the best techniques to model and investigate the electronic structure of carbon nanostructures. There has been some experimental work done to measure bandgaps and other important electronic properties of carbon nanotubes [8]. In general, it is difcult to accurately monitor the electronic properties of these structures experimentally and obtain reproducible results. This is especially true because current manufacturing methods produce batches of nanotubes in a wide range of diameters and lengths [9]. This is further complicated by the fact that some of the nanotubes can have metallic properties, while others behave , designated like semiconductors. Armchair nanotubes by , where and are coefcients of the chiral , are believed to have metallic conductive properties, vector (where whereas chiral nanotubes designated by ) are believed to have semiconductor-like properties [9].

Paper MSDAD-A-04-08, presented at the 2003 ESA-IEEE/IAS/EPC Joint Conference, Little Rock, AR, June 2427, and approved for publication in the IEEE TRANSACTIONS ON INDUSTRY APPLICATIONS by the Electrostatic Processes Committee of the IEEE Industry Applications Society. Manuscript submitted for review June 27, 2003 and released for publication June 14, 2004. D. A. Buzatu is with the Division of Chemistry, FDA National Center for Toxicological Research, Jefferson, AR 72079 USA (e-mail: dbuzatu@nctr.fda.gov). A. S. Biris and M. K. Mazumder are with the Applied Science Department, University of Arkansas at Little Rock, Little Rock, AR 72204 USA (e-mail: asbiris@ualr.edu; mkmazumder@ualr.edu). A. R. Biris and D. M. Lupu are with the Special Materials Department, National Institute for Research and Development of Isotopic and Molecular Technologies, R-3400 Cluj-Napoca, Romania. J. A. Darsey is with the Department of Chemistry, University of Arkansas at Little Rock, Little Rock, AR 72204 USA. Digital Object Identier 10.1109/TIA.2004.834051

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Hyperchem 5.01 [10] molecular modeling software was used to construct metallic carbon single-wall nanotubes (SWNTs) and perform MM+ (Molecular Mechanics) geometry optimization on the systems. The two tubes that were constructed were approximately 0.6 and 1.2 nm in diameter, and 0.5 nm in length. Gaussian 98 [11] was then used to perform Density Functional Theory (DFT) self-consistent eld molecular orbital (SCF-MO) single-point energy calculations on the structurally optimized nanotubes. Calculations were carried out using the Becke 3 parameter hybrid functional [12] with Perdew and Wangs 1991 nonlocal, gradient-corrected correlation expression [13], and the D95 [14] basis set. The ionization potential and work functions of the nanotubes were determined by applying the following procedures. The total energies of a neutral nanotube molecule and a 1 charge cation of the same molecule were calculated using the DFT procedure just described. The ionization energy was then obtained by subtracting the total energy of the neutral nanotube molecule from the energy of the 1 charge nanotube cation. Using the B3PW91 functional and the D95 basis set, the ionization potentials were calculated to be 5.14 eV for the 0.6-nm-diameter nanotube, and 5.18 eV for the 1.2-nm-diameter nanotube. The were calculated from work functions of the nanotubes the solid-state semiconductor theory equation (1) is the ionization potential of the nanotube, and is 1/2 the magnitude of the bandgap of the nanotube. Bandgap is a term that is used when describing solid-state materials. Since the carbon nanotubes are molecules, the term molecular orbital energy (MOE) gap will be used. The MOE gap of a molecule is simply the relative difference in energy between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO). The HOMO and LUMO energies of the simulated nanotubes were obtained from DFT SCF-MO calculations performed on neutral charge nanotube molecules. An MOE gap of 1.73 eV was calculated for the 0.6-nm nanotubes, and an MOE gap of 1.25 eV was calculated for the 1.2-nm nanotube. Using these values and the previously reported ionization potentials, a work function of 4.275 eV was eV was calculated for the 0.6-nm nanotube, and calculated for the 1.2-nm nanotube. where III. EXPERIMENTAL GROWTH OF CARBON NANOTUBES The method employed to grow carbon nanotubes was chemical vapor deposition (CVD). Because of its high efciency it provides control over the nature and efciency of different reaction products formed through varying parameters. The most important parameters are the type of catalyst metal used, the feedstock hydrocarbon type, ow and gas pressure, and reaction temperature. Metal/oxide catalysts were prepared using the co-precipitation technique, starting from solutions of methane nitrates or metal mixtures (with and without metallic support) mixed in required mole ratios. After precipitation with sodium carbonate, the precipitate was washed, ltered, dried at 105 C and nally calcined at 300 C400 C. Only Ni : Cu catalysts

TABLE I EXTERNAL DIAMETER

OF THE CARBON NANOTUBES DIFFERENT METHODS

GENERATED

BY

Fig. 1. SEM images of carbon nanostructures obtained from ethylene: H (4 : 1) on a Ni : Cu (97.5% : 2.5%) catalyst, activated in He : 6% H .

were prepared by mixing the metal powders. The activation of the catalysts was achieved in situ inside a reactor (made of quartz with a diameter of 30 mm and a length of 80 cm) in a hydrogen stream at a ow of 20 ml/min and a temperature of 400 C. These conditions favor the formation of metal particles with diameters in the range of a few dozen nanometers and avoid sintering [15]. Once the catalysts were activated, the hydrocarbons or a mixture of hydrocarbons were introduced in the reactor in order to allow catalytic decomposition to occur. A number of different CVD methods were tested and the results were previously reported [16]. Four different experimental methods are discussed in this paper and the diameters of the nanotubes they produce are shown in Table I. The rst method uses an ethylene to hydrogen ration of 4 : 1, ) : Cu at 600 C and a pressure of 0.25 bars on an Ni (1.3 (3.8m g), (97.5% Ni : 2.5% Cu) catalyst. The catalyst was activated in a gas stream of He with 6% H at a ow rate of 50 mL/min, and a temperature of 425 C. The scanning electron microscope (SEM) pictures of the carbon nanostructures growth by this method are shown in Fig. 1. The second method used the same catalyst, but it was activated in a hydrogen stream at ow rate of 50 mL/min and a temperature of 415 C. The SEM pictures of those nanotubes are shown in Fig. 2. The third method used a Ni : Cu (97.5% Ni : 2.5% Cu) catalyst, which was obtained by the co-precipitation method. This catalyst was activated in a gas stream of He with 6% H at a ow rate of 50 ml/min, and a temperature of 425 C. Fig. 3 shows the nanotubes created using this method.

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correlation between the diameter of the nanotubes and their electric and electronic properties, it is possible to use CVD process of different hydrocarbons and on different catalysts to control the nanotubes diameter and, therefore, their work function and ionization potential values. The diameter values in Table I were estimated from several experimental measurements including SEM and TEM. IV. CONCLUSION Theoretical calculations were used to demonstrate the relationship between the size (diameter) and electronic properties of metallic SW-CNTs. Important electronic properties such as bandgap, work function, and ionization potential were investigated. Our calculated bandgap values correlate well with experimental values published in 2003 [17], which show (as our calculations show) that bandgap decreases when a nanotubes diameter increases. The calculated bandgaps are somewhat higher than those calculated by Ito and co-workers, who used a local density approximation (LDA) generalized gradient approximation (GGA) technique to calculate Kohn Sham bandgap energies for SW-CNTs [18]. However, Ito et al. acknowledged that Kohn Sham energies generally underestimate actual bandgap values. Our calculations also show that a decrease in the diameter of the simulated SW-CNT caused a substantial decrease in the work function eV eV and nm nm a slight, almost negligible decrease in its ionization potential ( eV vs. eV). These calcunm nm lated work function values correlate very well with those measured by Shiraishi and co-workers using ultraviolet photoelectron spectroscopy (UPS) for small, thin metallic multiwalled nanotubes (4.34.8 eV) [8], and are similar to those calculated by Zhao and co-workers for metallic single-walled nanotubes with diameters ranging from 5.7 to 16.5 [19]. A possible reason for the substantial decrease in the work function of the smaller diameter simulated nanotube, in comparison to the bigger diameter tube, is the increase in the nanotubes molecular orbital energy gap (bandgap). The increase in the energy gap between the HOMOs and LUMOs (analogous to nonconductive and conductive bands in solid state semiconductors) of the smaller diameter nanotube suggests a disruption in the conductive orbital state. This is most likely due to an orbital steric constriction created by the smaller geometry, which tends to further deepen the HOMO energy levels through increased electron repulsion forces. The electronic trends predicted by these simulated tubes are expected to be analogous in much larger tubes, such as the ones we are currently producing. However, we would not expect changes to the diameters of larger nanotubes to have such a pronounced effect on their work functions and bandgaps because the orbital steric encumbrances introduced by small diameter geometries will not exist in those tubes. It is important to point out that length also has an important effect on a nanotubes conductivity. In a different study that we will later communicate, calculations will show there is a direct relationship between the conductivity and length of a metallic SW-CNT, with the conductivity increasing (slightly) with increasing length to a constant value, after which it does not further increase no matter how long a nanotube is. In general, the length of a synthesized carbon nanotube is not dependent on the

Fig. 2. SEM images of carbon nanostructures obtained from ethylene: H (4 : 1) on a N i: Cu (97.5% : 2.5%) catalyst, activated in H .

Fig. 3. Fig. 2.SEM images of carbon nanostructures obtained from ethylene: H (4 : 1) on a Ni : Cu (97.5% : 2.5%) catalyst obtained by coprecipitation and activated in He : 6% H .

Fig. 4. SEM images of carbon nanostructures obtained from ethylene: H (4 : 1) on a Ni : Cu (97.5% : 2.5%) catalyst obtained by coprecipitation and activated in H .

Finally, the fourth method employed the same catalyst as the third method, but it was activated in a hydrogen stream at ow rate of 50 mL/min and a temperature of 415 C. Fig. 4 shows the carbon nanostructures produced by this method. Table I illustrates how fabrication methods can be used to control the diameter of carbon nanotubes. Therefore, given the

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experimental CVD technique used to grow the tube. It is based on the length of the reaction, with longer reaction times producing longer tubes. Our experimental work has shown that synthesis of nanotubes in a wide range of diameters is possible through different methods. The chemical vapor deposition technique was used to grow nanotubes using a number of hydrocarbons on Ni:Cu catalysts. Four different methods were presented; each method capable of generating nanotubes in narrow ranges of specic diameters, with diameters ranging from 50 to 400 nm. Based on the combination of computational and experimental results presented here, we believe that it is possible to control the bandgap, work function, and ionization potential of a carbon nanotube through the synthesis method used to manufacture it. We also hypothesize the electronic properties of larger diameter nanotubes will be less inuenced by diameter modications compared to smaller diameter nanotubes. We plan to obtain electrical measurements for larger manufactured nanotubes and report them in a future communication. Although we have presented only a limited set of preliminary calculations, and these calculations are currently restricted to small size nanotubes, we strongly believe the calculations demonstrate an extremely useful and important predictive power in nanoscale electronics. REFERENCES
[1] G. Pirio, P. Legagneux, D. Pribat, K. B. K. Teo, M. Chhowalla, A. J. Amaratunga, and W. I. Milne, Fabrication and electrical characteristics of carbon nanotube eld emission microcathodes with an integrated gate electrode, Nanotechnology, vol. 13, pp. 14, 2002. [2] J.-M. Bonard, J.-P. Salvetat, T. Stckli, L. Forr, and A. Chtelain, Field emission from carbon nanotubes: perspectives for applications and clues to the emission mechanism, Appl. Phys. A, vol. 69, pp. 245254, 1999. [3] C. Thelander and L. Samuelson, AFM manipulation of carbon nanotubes: realization of ultra-ne electrodes, Nanotechnology, vol. 13, pp. 108113, 2002. [4] A. R. Harutyunyan, B. K. Pradhan, U. J. Kim, G. Chen, and P. C. Eklund, CVD synthesis of single wall carbon nanotubes under soft conditions, NanoLetters, vol. 2, no. 5, pp. 525530, 2002. [5] J. M. Bonard, T. Stora, J. Salvetat, F. Maier, T. Stckli, C. Duschl, L. Forr, W. A. de Heerd, and A. Chtelain, Purication and size-selection of carbon nanotubes, Adv. Mater., vol. 9, no. 10, p. 827, 1997. [6] P. G. Collins and P. Avouris, Nanotubes for electronics, Scientif. Amer., vol. 4, pp. 6269, 2000. [7] D. S. Y. Hsu and J. L. Shaw, Microgated in-situ grown carbon nanotube eld emitter arrays, Nanotechnol. J., vol. 13, pp. 5254, 2002. [8] M. Shiraishi, K. Hinokuma, and M. Ata et al., Electronic properties of nano-materials molecular nanostructures, in Proc. AIP Conf., vol. 544(1), H. Kuzmany et al., Eds., 2000, pp. 359362. [9] R. Saito, G. Dresselhaus, and M. S. Dresselhaus, Physical Properties of Carbon Nanotubes. London, U.K.: Imperial College Press, 1998, pp. 3638. [10] HyperChem 5.01, Hypercube, Inc, Waterloo, ON, Canada, 1997. [11] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998. [12] A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys., vol. 98, p. 5648, 1993. [13] J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B, vol. 54, p. 16 533, 1996.

[14] T. H. Dunning Jr. and P. J. Hay, Modern Theoretical Chemistry, H. F. Schaefer III, Ed. New York: Plenum, 1976, vol. 3, ch. 1. [15] D. J. Browning, M. L. Gerrard, J. B. Lakeman, I. M. Mellor, R. J. Mortimer, and M. C. Turpin, NanoLetters, vol. 2, pp. 201205, 2002. [16] D. Lupu, A. R. Biris, A. S. Biris, I. Misan, D. A. Buzatu, M. Kleeve, and N. Lupsa, Particulate Sci. Technol. J., vol. 20, no. 3, pp. 225234, 2002. [17] C. P. Poole and F. J. Owens, Introduction to Nanotechnology. Hoboken, NJ: Wiley, 2003, pp. 118121. [18] T. Ito, K. Nishidate, M. Baba, and M. Hasegawa, Surf. Sci., vol. 514, pp. 222226, 2002. [19] J. Zhao, J. Han, and J. Ping Lu1, Phys. Rev. B, vol. 65, p. 193 401, 2002.

Dan A. Buzatu received the Ph.D. degree in physical chemistry from the University of New Orleans, New Orleans, LA, in 1997. He is an FDA Staff Research Chemist at the FDA National Center for Toxicological Research (NCTR), Jefferson, AR. He has participated in the development and application of a class of novel and highly accurate predictive modeling methods known as Spectrometric Data Activity Relationship (SDAR). He is involved in the development and utilization of advanced pattern recognition methods, and helped to develop the rst self-optimizing parallel-distributed articial neural network (PD-ANN) in 2001. He is a member of the NCTRs Counter-Bioterrorism Team, who is currently developing and testing spectral-based methods for rapid detection of biological pathogens and hoax materials. He has been involved in nanotechnology since 1998. He is the author of numerous articles and several book chapters on computational nanoscale molecular electronics, and has been involved extensively in predictive computational work on carbon nanotubes and nanostructures since 2000. He is the author or coauthor of ve U.S. and international patent applications, including two patents pertaining to nanotube-based cancer therapies, and a novel nanotube synthesis method. Dr. Buzatu received the FDAs Excellence in Analytical Science Award in 2003.

Alexandru Sorin Biris received the B.S. degree in physics and the M.S. degree in materials science from the University of Cluj Napoca, Cluj Napoca, Romania, in collaboration with the National Center for Scientic Research (CNRS), Grenoble, France, and the Ph.D. degree in materials science/applied engineering from the University of Arkansas, Little Rock. He was a Research Scientist at the National Center for Isotopic and Molecular Technologies, Cluj Napoca, Romania, for three years, studying hydrogen absorption in metallic alloys and their use for Ni-MH batteries. He is currently a Research Associate in Nanotechnology in the Chemistry Department, University of Arkansas, Little Rock. He has authored over 60 publications and several patent applications. Dr. Biris serves as the Assistant Editor of Particulate Science and Technology: An International Journal.

Alexandru Radu Biris received the B.S. degree in physics and the Ph.D. degree, studying hydrogen absorption in magnesium-based alloys, from the University of Cluj Napoca, Cluj Napoca, Romania. He has been a Senior Researcher at the National Institute for R&D of Isotopic and Molecular Technologies, Cluj Napoca, Romania, since 1974. His main research interests include hydrogen adsorption in metallic structures and the use of hydrides for high-capacity Ni-MH batteries. In 2001, he started a research program for the synthesis of carbon nanostructures and their interaction with hydrogen. His main research achievement is the development of an induction-based heating system for the synthesis of various carbon nanostructures. He has authored or coauthored more than 50 journal manuscripts and several patents.

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Dan Miron Lupu received the degree from the Department of Chemistry, University Babes-Bolyai, Cluj-Napoca, Romania. He is a Senior Distinguished Researcher and Head of the Department of Materials at the Romanian National Institute for R&D of Isotopic and Molecular Technologies, Cluj-Napoca, Romania. He has devoted most of his career of more than 30 years to hydrogen storage, working on hydrogen storage alloys, the inuence of substitutions on thermodynamic and kinetic properties of hydrogen absorbing inter-metallics, and novel alloys for use as hydride electrodes in Ni/MH batteries. Several years ago, he and his co-workers started working on the synthesis of carbon nanostructures and determining their potential for hydrogen uptake. This work resulted in the rst ever demonstration in the literature (2004) of a chemical vapor deposition/inductive heating technique being used for the synthesis of various carbon nanostructures. He is the author of more than 50 journal manuscripts and gave the 1992 invited lecture at the International Symposium of Hydrogen in Metals, held in Uppsala, Sweden. he also participated as a research guest at the Institute of Physics-University of Fribourg, Switzerland, in June 2000. Dr. Lupu served as a Reviewer for the International Journal of Hydrogen Energy from 1980 to 2004.

Malay K. Mazumder received the Ph.D. degree in instrumental sciences from the University of Arkansas. He joined the Department of Electronics and Instrumentation (now known as the Applied Science Department) in the Graduate Institute of Technology, University of Arkansas, Little Rock, as a faculty member in 1971. He was promoted to the rank of Professor in 1981, and served as the Director of the Graduate Institute of Technology until 1988. Additionally, he was the Chairman of the Department of Electronics and Instrumentation from 1981 to July 1990. In 1991, he was promoted to the rank of University Professor. His research accomplishments include the development and resulting U.S. patent of the E-SPART Analyzer, a laser-based research instrument unique in the eld of aerosol science and powder technology. His research interests include particle and powder technology, medical aerosols, and electrostatic engineering. His work has been cited in six books. He is the author or coauthor of more than 90 publications. Prof. Mazumder serves as a Chief Co-Editor of Particulate Science and Technology: An International Journal. He received the University of Arkansas at Little Rocks 1988 R&D Award. He is also currently serving as the Commissioner of the Arkansas Martin Luther King Commission.

Jerry Anthony Darsey received the Ph.D. degree in physical chemistry from Louisiana State University, in 1982. He is currently a Professor in the Department of Chemistry, University of Arkansas at Little Rock. He is the author of over 100 publications in the eld of molecular modeling and has presented over 300 talks at regional, national, and international meetings. Dr. Darsey has organized numerous sessions at national and international meetings, including the 6th World Multiconference on Systemics, Cybernetics, and Informatics, held in Orlando, FL, in which he organized the session on recent developments in nanotechnology. He was selected to be included in 2000 Eminent Scientist of Today (Cambridge, U.K.: International Biographical Centre, May 2001, 1st ed.). He also gave the Outstanding Research Presentation at the 17th Southwest Theoretical Chemistry Conference, Texas A&M University, College Station. He was Chairman of the 1st Symposium on the Applications of Articial Neural Networks and Other Articial Intelligence Procedures to Chemical Systems at the national meeting of the American Physical Society, San Jose, CA.