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学科主题物理化学
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)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2012-08-09
DOI10.1021/jp302311r
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
关键词[WOS]INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; CHEMISTRY ; CATALYST ; METALS
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.
语种英语
WOS记录号WOS:000307264500017
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/117759
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪); Pan XL(潘秀莲)
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,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.
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