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学科主题: 物理化学
题名: In- and Out-Dependent Interactions of Iron with Carbon Nanotubes
作者: Yu, Liang1;  Li, Wei-Xue1, 2;  Pan, Xiulian1;  Bao, Xinhe1
通讯作者: 李微雪 ;  潘秀莲
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2012-08-09
DOI: 10.1021/jp302311r
卷: 116, 期:31, 页:16461-16466
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502;507
产权排名: 1,1
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
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.
关键词[WOS]: INITIO MOLECULAR-DYNAMICS ;  AUGMENTED-WAVE METHOD ;  CHEMISTRY ;  CATALYST ;  METALS
语种: 英语
WOS记录号: WOS:000307264500017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117759
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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