In- and Out-Dependent Interactions of Iron with Carbon Nanotubes

	In- and Out-Dependent Interactions of Iron with Carbon Nanotubes
	Yu, Liang 1; Li, Wei-Xue 1,2; Pan, Xiulian 1; Bao, Xinhe 1
刊名	journal of physical chemistry c
	2012-08-09
卷号	116 期号:31 页码:16461-16466
通讯作者	李微雪 ; 潘秀莲
产权排序	1,1
英文摘要	the interaction of an fe atom, an fe dimer, a one-dimensional fe nanowire, and an feo nanowire with a single-walled armchair carbon nanotube (cnt) (8, 8) is investigated using density functional theory calculations. the results show that for all iron species the bonding with the outside wall of the cnt is stronger than that with the inside wall. analysis of the electron distribution of the cnt shows that the curvature of the cnt induces a significant electron disparity at the inside and outside regions and more electrons are distributed on the outer surface. the properties of the frontier orbitals of the cnt are studied, and the results show that the highest occupied molecular orbital and lowest unoccupied molecular orbital are mainly located outside the tube, which may account for the in- and out-dependent interactions of fe species with the cnt surface and hence different chemical reactivities of cnt-loaded metals.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary
研究领域[WOS]	chemistry ; science & technology - other topics ; materials science
关键词[WOS]	initio molecular-dynamics ; augmented-wave method ; chemistry ; catalyst ; metals
收录类别	SCI
语种	英语
WOS记录号	WOS:000307264500017
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117759]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yu, Liang,Li, Wei-Xue,Pan, Xiulian,et al. In- and Out-Dependent Interactions of Iron with Carbon Nanotubes[J]. journal of physical chemistry c,2012,116(31):16461-16466.
APA	Yu, Liang,Li, Wei-Xue,Pan, Xiulian,&Bao, Xinhe.(2012).In- and Out-Dependent Interactions of Iron with Carbon Nanotubes.journal of physical chemistry c,116(31),16461-16466.
MLA	Yu, Liang,et al."In- and Out-Dependent Interactions of Iron with Carbon Nanotubes".journal of physical chemistry c 116.31(2012):16461-16466.