原子与分子物理学报2011，Vol.28Issue(3)：570-576,7.DOI:10.3969/j.issn.1000-0364.2011.03.031
曲率对Rh在锯齿型单壁碳纳米管内外吸附影响的研究
Curvature effects on the Rh adsorption behavior inside and outside of the zigzag Single-Walled carbon nanotube
摘要
Abstract
The Rh adsorption behaviors inside and outside of a series of (n, 0) zigzag single-walled carbon nanotubes (SWCNTs) were systematically investigated using density functional theory (DFT). According to the optimized configurations and adsorption energies, it is found that the most stable configurations are I-H1 and O-H2. The adsorption energies of Rh outside the SWCNTs are higher than the inside ones. With the decrease of SWCNT curvatures, the differences of the adsorption energies between inside and outside configurations reduce, which are almost close to the adsorption energy on the gra-phene sheet. Charge density indicates that the well-proportioned charge density of the graphene redistributes due to the curvature effects, which leads more charge to the outside SWCNT than the inside one. The charge differences between the inside and outside decrease with the increase of the tube diameter, which is well consistent with the adsorption energy difference. Bader charge populations inside and outside of the SWCNTs also show the similar trend. According to the partial density of states (PDOS), 5s electrons of Rh transfer to the 4d orbital, while 4d electrons transfer to the SWCNTs. Therefore, the Rh atom is positively charged, while the SWCNT is negatively charged.关键词
单壁碳纳米管；电荷密度；密度泛函理论；曲率；态密度Key words
SWCNT/ charge density/ density functional theory/ curvature/ density of states分类
数理科学引用本文复制引用
刘莎,吴锋民,滕波涛..曲率对Rh在锯齿型单壁碳纳米管内外吸附影响的研究[J].原子与分子物理学报,2011,28(3):570-576,7.基金项目
浙江省自然科学基金青年科技人才专项(RC02069) （RC02069）
国家重点基础研究项目(2006CB708612) （2006CB708612）
