Density functional theory study on configurations and electronic properties of periodic nanoridges

被引：1
|
作者：
Zhao, Rui-Sheng
Dang, Jing-Shuang
Yang, Tao
Zhao, Xiang [1 ]
机构：
[1] Xi An Jiao Tong Univ, Inst Chem Phys, Xian 710049, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 77卷
基金：
中国国家自然科学基金;
关键词：
Carbon nanotube; Graphene monolayer; Band structure; GENERALIZED GRADIENT APPROXIMATION; CARBON NANOTUBES; C-60; SURFACES; FORM;
D O I：
10.1016/j.commatsci.2013.04.019
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Periodic nanoridges (PNRs), a new kind of hybrid nanostructures which consists of graphene monolayer and zigzag single-wall carbon nanotube (SWCNT), were engineered in this work. With density functional theory methods, two stable hybrid carbon nanostructures coming from two different types of absorption between SWCNT and graphene were obtained. Based on calculations of electron density distribution and binding energy, the first structure (PNR-1) is revealed to be more thermodynamically favorable, compared with the second one (PNR-2). Electronic band structures analyses suggest that both PNR-1 and PNR-2 are narrow-band-gap semiconducting with a direct band gap, which indicates promising applications for photocatalyst. (c) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：312 / 315
页数：4
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