First-principles study of ZnO cluster-decorated carbon nanotubes

被引：14
作者：
Chai, Guo-Liang [1 ,2 ]
Lin, Chen-Sheng [1 ]
Cheng, Wen-Dan [1 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
来源：
NANOTECHNOLOGY | 2011年 / 22卷 / 44期
基金：
中国国家自然科学基金;
关键词：
OPTICAL-PROPERTIES; SENSORS;
D O I：
10.1088/0957-4484/22/44/445705
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
We have investigated the structural, electronic and carbon monoxide (CO) detection properties of the ZnO cluster-decorated single-walled carbon nanotubes (SWCNTs) by using density functional theory (DFT). The stable structures of hybrid ZnO/SWCNT materials are that the ZnO cluster plane is perpendicular to the surface of SWCNTs with the Zn atoms towards the SWCNTs (Zn atom above axial C-C bond or above the C atom). For the ZnO cluster-decorated semiconducting SWCNTs, the SWCNTs present p-type characteristics which may lead to the decrease of conductance upon illumination with ultraviolet (UV) light. The CO can be adsorbed on the hybrid ZnO/SWCNT materials due to the charge transfer between them. Compared with isolated ZnO clusters or bare SWCNTs, the ZnO/SWCNT network would have excellent CO detection ability due to their suitable adsorption energy and conductivity.
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页数：7
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