NAMA : NADIA ERLINA MAYANGSARI

OFF / NIM : I / 170332614557

TUGAS IV STUDI LITERATUR KIMIA
1. Bagian yang dilakukan dan dihasilkan dalam Abstrak yaitu:
We report spin-polarized density functional calculations of ferromagnetic properties for a
series of ZnO clusters and ZnO solid containing one or two substitutional carbon impurities.
We analyze the eigenvalue spectra, spin densities, molecular orbitals, and induced magnetic
moments for ZnC, Zn2C, Zn2OC, carbon-substituted ZnnOn (n ) 3-10, 12) clusters and the
bulk ZnO. The results show that the doping induces magnetic moment of ∼2 µB in all the
cases. All systems with two carbon impurities show ferromagnetic interaction, except when
carbon atoms share the same zinc atom as the nearest neighbor.
Serupa dengan agenda dalam Introduction, yaitu :
Nonmagnetic impurities have been shown to induce ferromagnetic behavior. Vacancy-
induced magnetism in ZnO thin films and nanowires have been reported on the basis of
density functional investigations. We have investigated the evolution of magnetic moments
and magnetic interaction in ZnC, Zn2C, Zn2OC, Zn2C2, and then in a series of clusters,
ZnnOn (n ) 3-12), with a single and double carbon substitution. Finally, we examine ZnO
solid with a large unit cell containing 72 atoms. We bring out the role of exchange splitting
in the carbon atom, the role of hybridization of carbon p orbitals with zinc, the role of the
oxygen-zinc network, and the dimensionality in stabilizing magnetic interactions. The room
temperature ferromagnetism in C-doped ZnO film has also been reported with a magnetic
moment of ∼1.8 µB per carbon atom.
2. Bagian ringkasan hasil dalam Conclusion yaitu :
The carbon-doped ZnO has been shown to exhibit ferromagnetic behavior. Our calculations
reveal the crucial role played by carbon and oxygen in mediating the ferromagnetic
interaction.
Merupakan jawaban dari hipotesis di Introduction yaitu :
A robust ferromagnetic state has been predicted at the oxygen surface, even in the absence
of magnetic atoms. If Mn or Co is doped in insulating and metallic ZnO films, ferromagnetic
behavior is observed whenever the carrier density is not intermediate
3. Bagian apa yang dihasilkan dalam Abstrak yaitu :
The results show that the doping induces magnetic moment of ∼2 µB in all the cases. All
systems with two carbon impurities show ferromagnetic interaction, except when carbon
atoms share the same zinc atom as the nearest neighbor. This ferromagnetic interaction is
predominantly mediated via π-bonds in the ring structures and through π- and σ-bonds in
the three-dimensional structure. The calculations also show that the interaction is
significantly enhanced in the solid, bringing out the role of dimensionality of the Zn-O
network connecting two carbon atoms.
Serupa dengan ringkasan hasil di Conclusion yaitu :
The carbon-doped ZnO has been shown to exhibit ferromagnetic behavior. Our calculations
reveal the crucial role played by carbon and oxygen in mediating the ferromagnetic
interaction. A detailed study of molecular orbitals shows that the interaction is mediated via
π as well as σ bonds (especially in the three-dimensional solid) formed out of p electrons of
carbon and oxygen. Our calculations also bring out the role played by the hybridization of
zinc 4s with carbon 2p and oxygen 2p orbitals. We expect the antiferromagnetic coupling if
carbon atoms get substituted on sites adjacent to zinc, leading to saturation of the magnetic
moment with increasing carbon content. The results clearly bring out the role of multiple
connectivity (between two carbon atoms) of the Zn-O network.

4. Recently , nonmagnetic impurities have been shown to ind uce ferromagnetic behavior. Vacancy -induced magnetism in ZnO thin films and nanowires have been reported on the bas is of density functional in vestigations.