IMR OpenIR
Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters
Zhong, Ming-Min1; Kuang, Xiao-Yu1,2; Wang, Huai-Qian1; Li, Hui-Fang1; Zhao, Ya-Ru1
Corresponding AuthorKuang, Xiao-Yu(scu_kxy@163.com)
2011
Source PublicationMOLECULAR PHYSICS
ISSN0026-8976
Volume109Issue:4Pages:603-612
AbstractThe geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ([image omitted], [image omitted]), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n 5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of [image omitted]. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral [image omitted] cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra.
Keywordaluminum oxide clusters geometric structure relative stability electronic property
Funding OrganizationNational Natural Science Foundation of China
DOI10.1080/00268976.2010.542777
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:000287400900012
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105166
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
Zhong, Ming-Min,Kuang, Xiao-Yu,Wang, Huai-Qian,et al. Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters[J]. MOLECULAR PHYSICS,2011,109(4):603-612.
APA Zhong, Ming-Min,Kuang, Xiao-Yu,Wang, Huai-Qian,Li, Hui-Fang,&Zhao, Ya-Ru.(2011).Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters.MOLECULAR PHYSICS,109(4),603-612.
MLA Zhong, Ming-Min,et al."Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters".MOLECULAR PHYSICS 109.4(2011):603-612.
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
[Zhong, Ming-Min]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Wang, Huai-Qian]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhong, Ming-Min]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Wang, Huai-Qian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhong, Ming-Min]'s Articles
[Kuang, Xiao-Yu]'s Articles
[Wang, Huai-Qian]'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.