DICP OpenIR
Subject Area物理化学
In- and Out-Dependent Interactions of Iron with Carbon Nanotubes
Yu, Liang1; Li, Wei-Xue1,2; Pan, Xiulian1; Bao, Xinhe1; Li WX(李微雪); Pan XL(潘秀莲)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2012-08-09
DOI10.1021/jp302311r
Volume116Issue:31Pages:16461-16466
Indexed BySCI
SubtypeArticle
Department5
Funding Project502;507
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordINITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; CHEMISTRY ; CATALYST ; METALS
AbstractThe 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.
Language英语
WOS IDWOS:000307264500017
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/117759
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪); Pan XL(潘秀莲)
Affiliation1.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
Recommended Citation
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,李微雪,&潘秀莲.(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.
Files in This Item:
File Name/Size DocType Version Access License
2012xA3wkoCzWC.PDF(359KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yu, Liang]'s Articles
[Li, Wei-Xue]'s Articles
[Pan, Xiulian]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yu, Liang]'s Articles
[Li, Wei-Xue]'s Articles
[Pan, Xiulian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yu, Liang]'s Articles
[Li, Wei-Xue]'s Articles
[Pan, Xiulian]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.