Density Functional Theory Based Study of Various Isomers of C46H18 Zig-Zag Shaped Graphene Nano-Ribbon

被引：5

作者：

Chopra, S. ^{[1
]}

Maidich, L. ^{[2
]}

机构：

[1] Amity Univ, AIAS, Dept Phys, Noida 201301, India

[2] Univ Sassari, Dept Chem & Pharm, I-07100 Sassari, Italy

来源：

GRAPHENE | 2013年 / 1卷 / 02期

关键词：

Isomers; Zig-Zag Graphene Nano-Ribbons; DFT;

D O I：

10.1166/graph.2013.1012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory (DFT) based calculations were performed on seven isomers of Zig-zag shaped Graphene nano-ribbon (ZGNR) containing 46 carbon atoms and 18 hydrogen atoms each, including their symmetry constraints. Various properties of the ZGNR C46H18 isomers, like binding Energy, dipole moment, HOMO-LUMO gap, and the vibrational IR spectra were determined. It was found that the HOMO-LUMO gaps of isomers ISO2 and ISO3 were significantly different from the others; with the lowest value (0.16 eV) for ISO2 and highest for the ISO3 (2.83 eV). Binding energy calculations demonstrate that the most stable isomers are ISO6 and ISO7.

引用

页码：114 / 119

页数：6