IMR OpenIR
Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)
Shao, Peng1; Kuang, Xiao-Yu1,2; Zhao, Ya-Ru1; Wang, Huai-Qian1; Li, Yan-Fang1
Corresponding AuthorKuang, Xiao-Yu(scu_kxy@163.com)
2011
Source PublicationMOLECULAR PHYSICS
ISSN0026-8976
Volume109Issue:2Pages:315-323
AbstractThe geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters AunCa (n = 1-8) have been systematically investigated by employing density functional method at the BP86 level. The optimised geometries show that the ground-state structures are planar structures for AunCa (n = 3-8) clusters. Ca-substituted Aun+1 clusters, as well as Au-capped Aun-1Ca clusters, are dominant growth patterns for the AunCa clusters. The relative stabilities of AunCa clusters for the ground-state structures are analysed based on the averaged binding energies, fragmentation energies and second-order difference of energies. The calculated results reveal that the Au2Ca isomer is the most stable structure for small size AunCa (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Subsequently, charge transfers and magnetic moment of AunCa (n = 1-8) clusters have been analysed further.
KeywordAunCa clusters geometrical configuration density function method
Funding OrganizationNational Natural Science Foundation of China
DOI10.1080/00268976.2010.521778
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS Research AreaPhysics
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000286925600013
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104420
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,et al. Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)[J]. MOLECULAR PHYSICS,2011,109(2):315-323.
APA Shao, Peng,Kuang, Xiao-Yu,Zhao, Ya-Ru,Wang, Huai-Qian,&Li, Yan-Fang.(2011).Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8).MOLECULAR PHYSICS,109(2),315-323.
MLA Shao, Peng,et al."Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)".MOLECULAR PHYSICS 109.2(2011):315-323.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Shao, Peng]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Zhao, Ya-Ru]'s Articles
Baidu academic
Similar articles in Baidu academic
[Shao, Peng]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Zhao, Ya-Ru]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Shao, Peng]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Zhao, Ya-Ru]'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.