ICCAS OpenIR
Theoretical study of molecular nitrogen adsorption on W-n clusters
Zhang, Xiurong2,3; Ding, Xunlei4; Fu, Qiang1; Yang, Jinlong1
2008-10-30
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume867Issue:1-3Pages:17-21
AbstractThe adsorption properties of N-2 molecules on anionic, cationic, and neutral W-n clusters (n = 1 - 5) are studied using the density functional theory with the generalized gradient approximation and with the hybrid functional. Adsorption energies accompanying charge population and vibrational analysis are used to characterize the adsorption properties of N-2 on W-n clusters with different sizes and charge states. Our calculations show that all the W clusters can adsorb one N-2 molecule with adsorption energy about 0.29-1.72 eV at B3LYP level, and 0.35-2.05 eV at PW91 level, by forming a linear or quasi-linear structure W-N-N. (c) 2008 Elsevier B.V. All rights reserved.
KeywordTungsten Cluster Adsorption Property N-2 Molecule
DOI10.1016/j.theochem.2008.07.010
Indexed BySCI
Language英语
WOS IDWOS:000260269500004
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64664
Collection中国科学院化学研究所
Corresponding AuthorYang, Jinlong
Affiliation1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
2.Jiangsu Univ Sci & Technol, Dev Planning Off, Zhenjiang 212003, Jiangsu, Peoples R China
3.Jiangsu Univ Sci & Technol, Res Inst Higher Educ, Zhenjiang 212003, Jiangsu, Peoples R China
4.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Xiurong,Ding, Xunlei,Fu, Qiang,et al. Theoretical study of molecular nitrogen adsorption on W-n clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,867(1-3):17-21.
APA Zhang, Xiurong,Ding, Xunlei,Fu, Qiang,&Yang, Jinlong.(2008).Theoretical study of molecular nitrogen adsorption on W-n clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,867(1-3),17-21.
MLA Zhang, Xiurong,et al."Theoretical study of molecular nitrogen adsorption on W-n clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 867.1-3(2008):17-21.
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
[Zhang, Xiurong]'s Articles
[Ding, Xunlei]'s Articles
[Fu, Qiang]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Xiurong]'s Articles
[Ding, Xunlei]'s Articles
[Fu, Qiang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Xiurong]'s Articles
[Ding, Xunlei]'s Articles
[Fu, Qiang]'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.