Struct Chem
DOI 10.1007/s11224-016-0747-4
ORIGINAL RESEARCH
First principle study of adsorption of boron-halogenated system
on pristine graphyne
Jyotirmoy Deb1 • Barnali Bhattacharya1 • Ngangbam Bedamani Singh1
Utpal Sarkar1
Received: 11 August 2015 / Accepted: 29 February 2016
Ó Springer Science+Business Media New York 2016
Abstract To ensure the possibility of using graphyne as a
gas sensor, we have studied the adsorption of boron-halo-
genated system on pristine graphyne with the help of
density functional theory using generalized gradient
approximation. Depending on binding energy the most
stable orientation, adsorption strength and optimal distance
between the above mention molecules and graphyne sur-
face have been determined. The band gap of graphyne
slightly increases with the adsorption of the boron-halo-
genated system. The graphyne system behaves as n-type
semiconductor when it interacts with BI3 and BCl3 mole-
cules, and it behaves as p-type semiconductor when
interaction with BF3 molecule takes place. Our result
reveals that the electronic properties of pristine graphyne
are highly influenced by the adsorption of boron-halo-
genated molecule. We have observed that pristine graphyne
has zero electric dipole moment, but with the interaction of
boron-halogenated molecule, a significant change in the
electric dipole moment takes place. Hence, by measuring
the electric dipole moment change, graphyne-based gas
sensor can be design for the detection of above-mentioned
molecules.
Keywords Graphyne  BX3 molecules  DFT  Electronic
property  Adsorption  Gas sensor
& Utpal Sarkar
utpalchemiitkgp@yahoo.com
1
Department of Physics, Assam University, Silchar,
Assam 788011, India
•
Introduction
During the last two decades, some carbon allotropes such as
fullerene [1], nanotube [2, 3] and graphene [4] have gained
much more attention to the researchers due to their unique
physical and chemical properties [5–8]. All the above allo-
tropes are sp2 hybridized carbon atoms. Another allotrope of
carbon is discovered known as graphyne, proposed in 1987
by Baughman et al. [9], and it is presently a new topic of
interest for the researchers [10–12]. It is one-atom-thick
planar sheets of sp and sp2 bonded carbon atoms arranged in
a crystal lattice. The main difference in the structure of this
new allotrope from graphene is the presence of acetylene
linkage between two neighboring hexagonal rings. Due to
the presence of a large number of acetylene groups, it shows
an immense change in the optical and electronic properties
from the ordinary carbon nanotubes [3]. Theoretically, it
was found that graphyne shows some outstanding proper-
ties, including large surface area, good chemical stability
and enormous electrical conductivity [13–15]. Graphyne
material can be used in some great potential applications,
especially in nanoelectronic and optoelectronic devices,
energy storage, as a chemical sensor, spintronics applica-
tions and as an electrode in batteries [16–22].
From the application point of view, graphene is con-
sidered as one of the promising materials than other
nanostructured carbon allotropes. In spite of that, graphene
has some restriction to use on some major type of appli-
cation due to its zero band gap, whereas pristine graphyne
is semiconductor material having a band gap of 0.45 eV
which makes it possible to use it as a semiconductor. Thus,
one of the leading areas in the field of graphyne in present
days is to develop some techniques for tuning the band gap
without disturbing the other properties, which can be
obtained by functionalizing the graphyne system [23, 24].
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In present days, more emphasis is given on environ-
mental gas sensing by developing suitable gas sensors for
monitoring purposes and also for the detection of hazardous
chemicals present in the atmosphere [25]. In the past years,
graphene and carbon nanotubes are used as a good sensor
because of their many important properties. Some common
gas molecules (e.g., O2, CO, CO2, NH3, H2O, H2O2)
adsorptions have been done by various research groups on
graphene and carbon nanotubes [26–30]. Confinement of
water inside boron nitride nanotube has been studied by
Won et al. [31] and conclude that the partial charges on B
and N atom has significantly increased due to the insertion
of water molecule. When atoms and molecules get confined,
its reactivity pattern changes compare to free atoms or
molecules [32–36]. Also the interaction of biomolecules
such as DNA and proteins has received significant attention
to the researchers [37, 38]. To increase the efficiency of this
type of sensor, many important techniques are developed
[39–42]. Instead of having a good sensor using graphene
and carbon nanotubes, another highly sensitive gas sensor
can be design using graphyne.
In the present paper, we are going to study the adsorp-
tion of boron tri-fluoride, boron tri-chloride and boron tri-
iodide on pristine graphyne sheet because these molecules
are toxic, corrosive and colorless. Among them, BF3 is a
nonflammable gas having a suffocating odor, whereas BCl3
and BI3 are fuming liquid gas having pungent and
ammonia-like odor, respectively. In contact with air these
molecules form dense white fumes, which depend directly
on the humidity of air and on contact with water the same
molecules will release flammable and explosive gases.
Human exposure to BX3 (X = F/Cl/I) results in irritation
to skin, nose, eyes and respiratory track. If the amount of
exposure is very large, then it may result in damage to the
liver and kidneys, hypocalcemia, pneumonitis and even in
some cases it may cause death. Therefore, some effective
technique should be developed for the detection of the BX3
molecules on the atmospheric environment.
In our present work, we have studied the electronic
properties such as molecular orbital energies (HOMO and
LUMO), energy gaps and density of states [43–46] of
boron-halogenated graphyne system at the minimum
energy position. We have also analyzed the band structure,
Mulliken and Hirshfeld charge analysis of pristine gra-
phyne and the system formed after the adsorption of BX3
molecules on pristine graphyne.
Computational method
In this paper, we have to study the adsorption of BX3 on the
pristine graphyne sheet by using DFT calculations as
implemented in SIESTA 3.2 package [47–49]. For this, we
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Struct Chem
Fig. 1 Structure of 2 9 2 supercell of pristine graphyne
have considered a super cell of pristine graphyne as shown
in Fig. 1. In the calculation, Perdew–Burke–Ernzerhof
(PBE) form has been used [50] to represent the exchange–
correlation functional of the generalized gradient approxi-
mation (GGA). Double-zeta polarized numerical atomic
orbital has been used as basis sets. Troullier–Martin type
norm-conserving pseudo potentials [51] are employed for
the calculation. The mesh cutoff value was set at 300 Ryd
for the grid integration to represent the charge density. For
the self-consistent calculations, mixing rate of 0.05 was
used. Optimization was done until the magnitude of the
forces acting on each atom is less than or equal to 0.01 eV/
Å. Here we have taken the graphyne sheet as a two-di-
mensional periodic system. To avoid any unwanted inter-
actions between the systems, a vacuum space of 15 Å was
used between the layers of the graphyne sheets. The sam-
pling of Brillouin was done using 11 9 11 9 2 k points in
the reciprocal space.
The adsorption energy of boron tri-fluoride, boron tri-
chloride and boron tri-iodide on pristine graphyne can be
calculated using the following relation:
Eads ¼ E ðgraphyne þ moleculeÞ  E ðgraphyneÞ
 E ðmoleculeÞ ð1Þ
where E (graphyne ? molecule), E (graphyne) and E
(molecule) are the energy of the whole system, pristine
graphyne and BX3 molecules, respectively.
The negative value of adsorption energy indicates the
exothermic nature of adsorption.
Results and discussions
The pristine graphyne and BX3 molecules have planar
structure. We have placed BX3 molecules parallel and
perpendicularly to the plane of the graphyne sheet. Various
adsorption sites of BX3 molecules have been considered,
and we have compared their binding energies to find out
the most stable configuration [25, 52, 53] and optimal
distance (nearest distance between the atom of the gra-
phyne sheet and the molecule) [53]. The result shows that
Struct Chem
the parallel orientation of the BX3 molecules with gra-
phyne sheet is more stable (Fig. 2) than the transverse
orientation of the same system, as the total energy of the
system is minimized in parallel orientation as compare to
the transverse orientation (Fig. 3).
The adsorption energy and optimal distance of the most
stable systems are listed in Table 1. It is clear that the
maximum adsorption energy is obtained when BI3 mole-
cule is placed on pristine graphyne. The trend of adsorption
energy is found as E (BF3) \ E (BCl3) \ E (BI3). As a
result, it can be concluded that graphyne can sense BI3
molecule better compare to BF3 and BCl3. The high
adsorption energy also signifies that chemisorption of BX3
molecules is taking place on graphyne sheet. The trend for
the optimal distance of a carbon atom of the graphyne sheet
and that of the molecule is found as D (BF3) \
D (BCl3) \ D (BI3).
The Mulliken charge analysis [54] reveals that electrons
are transferred from BCl3 and BI3 to the pristine graphyne
when they are absorbed on pristine graphyne (Table 1).
However, a reverse trend is observed when BF3 is absorbed
Fig. 2 Optimized structure of a boron tri-fluoride adsorption on
pristine graphyne; b boron tri-chloride adsorption on pristine
graphyne; c boron tri-iodide adsorption on pristine graphyne
on pristine graphyne; i.e., in this situation electrons are
transferred from pristine graphyne to BF3. When interac-
tion between graphyne and BF3 molecule takes place, the
number of valence electrons decreases, which ensures the
possibility of using BF3 adsorbed graphyne system as a
p-type semiconductor. Thus, graphyne system acts as a
n-type semiconductor by increasing the valence electrons
[53, 55, 56]; consequently, electrical conductivity of the
system also increases when interacting with BCl3 and BI3.
In addition, the results also indicate that maximum electron
transfer is obtained when BI3 is adsorbed on pristine gra-
phyne. The above results can also conclude that BI3 is
strongly adsorbed on pristine graphyne compare to BCl3
and BF3 which is also consistent with the result obtained
from the adsorption energy calculation. We have also
calculated the Hirshfeld charge and compared with the
result of Mulliken charge. The Hirshfeld population anal-
ysis defines the atomic charges divided by the ‘‘deforma-
tion density’’ (difference between the ‘‘molecular’’ and
‘‘un-relaxed’’ atomic charge densities) of the atoms in the
molecule [57]. The Hirshfeld charge analysis is generally
preferable to Mulliken charge analysis in several contexts,
especially in terms of chemical reactivity [58]. Similar to
the Mulliken charge analysis, Hirshfeld charge analysis
also confirms that electrons are shifting from BCl3 and BI3
to the graphyne, when the pristine graphyne adsorbed the
BCl3 and BI3 molecule, but an opposite trend is observed
when BF3 molecule adsorption occurs on pristine graphyne
and the adsorption strength is much more in case of BI3
molecule in comparison with BCl3 and BF3 molecule.
From the result obtained, it is clear that the magnitude of
the Hirshfeld charge transfer is smaller than the Mulliken
charge transfer (Table 1) and this is due to the different
charge partitioning schemes used by these two methods.
The analysis of the electric dipole moment leads to the
following information that when the interaction of boron-
halogenated molecule takes place with pristine graphyne,
there is a significant change in the dipole moment takes
place. The pristine graphyne has a zero electric dipole
moment, but by the placement of boron-halogenated
molecule on graphyne surface, the value of the dipole
moment gradually increases. The value of the diploe
moment is largest for BI3 molecule (0.497 Debye). The
transfer of electrons between pristine graphyne and BX3
molecules is responsible for the increase in dipole moment.
Band structure
We have analyzed the band structure of pristine graphyne
and molecule (BF3, BCl3 and BI3) adsorbed graphyne sys-
tem (as represented in Fig. 4). It has been observed that in
the band structure no splitting has taken place for up and
down spins. We have observed that the valence band
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 Struct Chem

Fig. 3 Band structure of a pristine graphyne; b boron tri-chloride adsorption on pristine graphyne; c boron tri-fluoride adsorption on pristine
graphyne; d boron tri-iodide adsorption on pristine graphyne

Table 1 Optimal distance, adsorption energy, energy gap, charge transfer and electric dipole moment of the pristine graphyne and after the
adsorption of the boron-halogenated system with pristine graphyne
System Optimal distance (Å) Adsorption energy (eV) Energy gap (eV) Charge transfer (e) Electric dipole moment (Debye)
Mulliken Hirshfeld

Pristine 0.453 0.000

Pristine ? BF3 2.529 0.587 0.458 -0.093 -0.021 0.121
Pristine ? BCl3 3.004 0.748 0.466 0.872 0.023 0.224
Pristine ? BI3 3.473 0.764 0.473 5.534 1.284 0.497

maximum (VBM) and conduction band minimum (CBM) of
pristine graphyne are situated at C point in the hexagonal
Brillouin zone. The energy difference between the valence
band maximum (VBM) and conduction band minimum
(CBM) of pristine graphyne is 0.453 eV which matches well
with the results obtained in the previous studies [30, 59–61].
When the adsorption of BF3 molecule on pristine graphyne
takes place, the valence band maximum and conduction
band minimum are located at the C point of the Brillouin
zone. The energy difference (VBM–CBM) in this case is
0.458 eV which is slightly higher than that of pristine gra-
phyne system. When BCl3 and BI3 are absorbed on pristine
graphyne, the VBM and CBM show no deviation from C
point and the energy gaps for these systems are found as
0.466 and 0.473 eV, respectively. From the above discus-
sions, it is clear that the energy gaps are gradually increasing
obeying the trend BF3 \ BCl3 \ BI3 when boron-halo-
genated molecule adsorbed on pristine graphyne.
The result obtained from the above calculation shows
that the band gap can be slightly tuned or modulated by the
adsorption of BX3 molecules. The band gap modulation is
one of the basic requirements for a system to be used in
nanoelectronics. Low energy gap implies low chemical
hardness [62, 63] value which in turns signifies higher

123
Struct Chem
Fig. 4 Schematic diagram of VBMs
chemical reactivity of the system. Hence, the increase in
energy gap physically signifies that the reactivity of the
system decreases as a consequence of which the system
becomes more stable [62, 63].
Because of the presence of 0.453 eV band gap at C
point, we conclude that pristine graphyne is semiconductor
in nature and after the adsorption of BX3 molecules on
pristine graphyne it retains its semiconducting character,
but due to the adsorption of boron-halogenated molecule
on pristine graphyne it behaves as an extrinsic semicon-
ductor (p-type or n-type).
Total density of states
The total density of states for pristine graphyne is shown in
Fig. 5a. The first peak at valence band (VB), i.e., below the
Fermi level is observed at energy -0.719 eV and that of
the conduction band (CB) is obtained at the energy value is
0.723 eV, and the same for boron tri-fluoride adsorption on
pristine graphyne (lower panel of Fig. 5b), it is observed
that the first peak near the Fermi level in the VB and CB
due to a carbon atom is found at -0.724 and 0.719 eV,
respectively. In case of boron tri-chloride adsorption on
pristine graphyne, the TDOS plot (Fig. 5c) shows that the
first peak of the valence band and conduction band due to a
carbon atom is observed at -0.647 and 0.796 eV, respec-
tively, and the first peaks of the VB and CB are observed at
the energy value -0.686 and 0.757 eV, respectively, when
BI3 adsorption occurs on pristine graphyne (Fig. 5d). The
contribution of carbon atom in the VB and CB is highest
when BCl3 interacts with graphyne system.
Projected density of states
To understand the contribution from each atom, we have
presented here projected density of states (PDOS) for
unpolarized spin, when boron-halogenated system adsorbed
on pristine graphyne [64, 65]. Since the contribution of
boron and halogen atoms is very less compared to carbon
atom, in the total DOS, the PDOS of carbon is nearly
mimicking the TDOS of the system. However, deviation is
seen only in certain region where PDOS of either boron or
halogen atom is significant. The plot of PDOS for boron tri-
fluoride adsorption on pristine graphyne is shown in
Fig. 5b. The PDOS plot reveals that the contribution of
boron atom is higher in the CB compare to VB, whereas the
contribution of fluorine atom is higher in the VB compare to
CB. The first peak of the valence band and conduction band
due to boron atom is found at -0.724 and 0.719 eV,
respectively, and the same for the fluorine atom is observed
at -0.724 and 0.719 eV, respectively. The adsorption of
boron tri-chloride reveals that contribution of chlorine atom
is maximum in the VB as that of CB and in case of boron
atom compare to VB the contribution is maximum in CB.
The first peak (Fig. 5c) due to boron and chlorine atom at
valence band is obtained at -0.647 and -0.768 eV,
respectively, and in case of conduction band, both are found
at 0.796 eV. The adsorption of boron tri-iodide molecule on
pristine graphyne reveals that the contribution of iodine
atom is higher in the VB while that of boron atom is higher
in the CB as seen from the PDOS plot. The first peak
(Fig. 5d) of valence band due to iodine and boron atom is
obtained at the energy values -0.927 and -0.686 eV,
whereas in case of conduction band it is observed at 0.757
and 0.877 eV, respectively. Thus, the contribution of
halogen atom is more in the valence band, whereas boron
atom contributes more in the conduction band.
Finally, we can conclude that because of the adsorption
of boron-halogenated system on pristine graphyne the
contribution of halogen atom comes nearer to the Fermi
level in the order Fluorine \ Chlorine \ Iodine and the
shift toward the Fermi level is more in case of valence band
compared to conduction band.
Conclusion
To design a highly sensitive gas sensor using graphyne
molecule, we have studied the interaction of boron-halo-
genated systems on pristine graphyne using DFT method.
The result shows that the stable adsorption sites are found
at the position where boron-halogenated systems are placed
parallel to the pristine graphyne. The maximum adsorption
energy is obtained when BI3 molecule is adsorbed on
pristine graphyne and minimum adsorption energy is
obtained when adsorption of BF3 takes place on pristine
graphyne. Because of the adsorption of boron-halogenated
system on the pristine graphyne, the energy gaps are
gradually increasing as we go from fluorine to iodine. Band
structure analysis reveals that graphyne shows semicon-
ducting nature before and after the adsorption of boron-
123

Fig. 5 Total and projected DOS plot of a pristine graphyne; b boron tri-fluoride adsorption on pristine graphyne; c boron tri-chloride adsorption
on pristine graphyne; d boron tri-iodide adsorption on pristine graphyne
halogenated molecule. From the result of the Mulliken and
Hirshfeld charge analysis, we can also conclude that when
BI3 and BCl3 are absorbed on pristine graphyne, the gra-
phyne system behaves as a n-type semiconductor, whereas
it behaves as a p-type semiconductor when BF3 molecule is
absorbed on pristine graphyne. Pristine graphyne has zero
dipole moment, but the adsorption of the BX3 molecules
results sudden increase in the dipole moment and this may
be detected and hence suggesting the possibility of using
graphyne as a gas sensor.
Acknowledgments Dr. U. Sarkar thanks International Centre for
Theoretical Physics, Trieste, Italy, for hosting him as a regular
associate.
References
1. Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985)
Nature 318:162
2. Iijima S (1991) Nature 354:56
3. Bhattacharya B, Singh NB, Mondal R, Sarkar U (2015) Phys
Chem Chem Phys 17:19325
123
Struct Chem
4. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y,
Dubonos SV, Grigorieva IV, Firsov AA (2004) Science 306:666
5. Schedin F, Geim AK, Morozov SV, Hill EW, Blake P, Katsnel-
son MI, Novoselov KS (2007) Nat Mater 6:652
6. Tontapha S, Morakot N, Ruangpornvisuti V, Wanno B (2012)
Struct Chem 23:1819
7. Romero HE, Joshi P, Gupta AK, Gutierrez HR, Cole MW,
Tadigadapa SA, Eklund PC (2009) Nanotechnology 20:245501
8. Peralta-Inga Z, Boyd S, Murray JS, O’Connor CJ, Politzer P
(2003) Struct Chem 14:431
9. Baughman RH, Eckhardt H, Kertesz M (1987) J Chem Phys
87:6687
10. Narita N, Nagai S, Suzuki S, Nakao K (1998) J Phys Rev
B58:11009
11. Narita N, Nagai S, Suzuki S, Nakao K (2000) J Phys Rev
B62:11146
12. Bhattacharya B, Singh NB, Sarkar U (2015) Int J Quantum Chem
115:820–829
13. Kang J, Li J, Wu F, Li SS, Xia JB (2011) J Phys Chem
C115:20466–20470
14. Cranford SW, Buehler MJ (2011) Carbon 49:4111–4121
15. Zhang YY, Pei QX, Wang CM (2012) Appl Phys Lett
101:081909
16. Peyghan AA, Omidvar A, Hadipour NL, Bagheri Z, Kamfiroozi
M (2012) Phys E 44:1357
17. Turabekova MA, Dinadayalane TC, Leszczynska D, Leszczynski
J (2012) J Phys Chem C 116:6012
Struct Chem
18. Saha S, Dinadayalane TC, Leszczynska D, Leszczynski J (2012)
Chem Phys Lett 541:85
19. Saha S, Dinadayalane TC, Murray JS, Leszczynska D,
Leszczynski J (2012) J Phys Chem C 116:22399
20. Beheshtian J, Peyghan AA, Bagheri Z (2012) Appl Surf Sci
258:8171
21. Bhattacharya B, Singh NB, Sarkar U (2015) Am Inst Phy Conf
Proc 1665:050066
22. Sarkar U, Bhattacharya B, Seriani N (2015) Chem Phys 461:74
23. Georgakilas V, Otyepka M, Bourlinos AB, Chandra V, Kim N,
Kemp KC, Hobza P, Zboril R, Kim KS (2012) Chem Rev
112:6156–6214
24. Chua CK, Pumera M (2013) Chem Soc Rev 42:3222–3233
25. Baheshtian J, Peyghan AA, Bagheri Z, Tabar MB (2014) Struct
Chem 25:1–7
26. Leenaerts O, Partoens B, Peeters FM (2008) Phys Rev B
77:125416
27. Jalili S, Majidi R (2006) J Comput Theor Nanosci 3:664–669
28. Majidi R (2013) Mol Phys 111:89–93
29. Peyghan AA, Noei M, Tabar MB (2013) J Mol Model
19:3007–3014
30. Kang B, Liu H, Lee JY (2014) Phys Chem Chem Phys 16:974
31. Won CY, Aluru NR (2008) J Phys Chem C 112:1812–1818
32. Sarkar U, Khatua M, Chattaraj PK (2012) Phys Chem Chem Phys
14:1716–1727
33. Sarkar U, Giri S, Chattaraj PK (2009) J Phys Chem A
113:10759–10766
34. Chattaraj PK, Sarkar U (2003) J Phys Chem A 107:4877
35. Khatua M, Sarkar U, Chattaraj PK (2014) Eur Phys J D 68:22
36. Khatua M, Sarkar U, Chattaraj PK (2015) Int J Quantum Chem
115:144
37. Lu CH, Yang HH, Zhu CL, Chen X, Chen GN (2009) Angew
Chem Int Ed 48:4785–4787
38. Rajesh C, Majumder C, Mizuseki H, Kawazoe Y (2009) J Chem
Phys 130:124911
39. Yavari F, Koratkar N (2012) J Phys Chem Lett 3:1746–1753
40. Vedala H, Sorescu DC, Kotchey GP (2011) Nano Lett
11:2342–2347
41. Kong J, Franklin NR, Zhou C, Chaplin MG, Peng S, Chao K, Dai
H (2000) Science 287:622–625
42. Schedin F, Geim AK, Moronov SV, Hill EW, Blake P, Kat-
snelson MI, Novoselov KS (2007) Nat Mater 6:652–655
43. Baei MT, Moradi AV (2012) Monatsh Chem 143:1115–1121
44. Baei MT, Peyghan AA, Moghimi M (2012) J Mol Model
18:4477–4489
45. Baei MT, Peyghan AA, Moghimi M, Hashemian S (2013) J Mol
Model 19:97–107
46. Peyghan AA, Baei MT, Moghimi M, Hashemian S, Torabi P
(2013) J Clust Sci 24:591–604
47. Li S, Yuriko O, Tetsuya T (2010) J Phys Chem C114:3544
48. Ordejón P, Artacho E, Soler JM (1996) Phys Rev B 53:R10441
49. Sanchez-Portal D, Ordejon P, Artacho E, Soler JM (1997) Int J
Quantum Chem 65:53
50. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett
77:3865–3868
51. Troullier N, Martins J (1990) Solid State Commun 74:613
52. Zou Y, Li F, Zhu ZH, Zhao MW, Xu XG, Su XY (2011) Eur Phys
J B 81:475–479
53. Majidi R, Karami AR (2015) Struct Chem 26:5–10
54. Mulliken RS (1955) J Chem Phys 23:1833–1840
55. Majidi R, Karami AR (2013) Phys E 54:177–180
56. Majidi R, Karami AR (2014) Phys E 59:169–173
57. Hirshfeld FL (1977) Theor Chim Acta 44:129–138
58. Roy RK, Hirao K (2000) J Chem Phys 113:1372–1379
59. Singh NB, Bhattacharya B, Sarkar U (2014) Struct Chem
25:1695–1710
60. Majidi R, Karami AR (2013) Phys E 54:177–180
61. Narita N, Nagai S, Suzuki S, Nakao K (2000) Mol Cryst Liq
Cryst 340:259–264
62. Chattaraj PK, Liu GH, Parr RG (1995) Chem Phys Lett
237:171–176
63. Parr RG, Chattaraj PK (1991) J Am Chem Soc 113:1854–1855
64. Singh NB, Sarkar U (2014) J Mol Model 20:2537
65. Bhattacharya B, Singh NB, Sarkar U (2014) J Phys: Conf Ser
566:012014
123