CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
A density functional study of C-50 passivation
Alternative Titlemannual of IR1
Xu, ZJ(许子健); Zhang, W; Zhu, ZY(朱志远); Han, JG(韩家广); Xu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
2006
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104
Volume331Issue:1Pages:111
AbstractThe structural, energetic and electronic properties of D-5h C-50 before and after passivation by H and Cl are investigated using density functional theory method with GGA and LDA exchange-correlation functional. The results show that H or Cl addition can lead to structural changes and energetic stabilization. Addition reactions also increase the HOMO-LUMO gaps of C-50 derivatives which will make them chemically more stable. The passivation effect of local addition has globality character which not only partly releases the strain of the region near the addition locations of C4 site but also remarkably reduces the strain of other areas away from addition sites. The preferment of C4 site addition is confirmed by single atom additions and by computations on 144 isomers of C-50 H-10 with one or two H atoms added to non-equatorial sites. (c) 2006 Elsevier B.V. All rights reserved.
KeywordDensity Functional Theory Computation Fullerene Passivation Isomer Energetic And Electronic Properties
Subject AreaEngineering ; Physics
Indexed Bysci
Language英语
Funding Project应物所项目组
WOS IDWOS:000243233400014
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/7999
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorXu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Xu, ZJ,Zhang, W,Zhu, ZY,et al. A density functional study of C-50 passivation[J]. CHEMICAL PHYSICS,2006,331(1):111.
APA Xu, ZJ,Zhang, W,Zhu, ZY,Han, JG,&Xu, ZJ .(2006).A density functional study of C-50 passivation.CHEMICAL PHYSICS,331(1),111.
MLA Xu, ZJ,et al."A density functional study of C-50 passivation".CHEMICAL PHYSICS 331.1(2006):111.
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