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Geometrical and electronic structure of the Pt-7 cluster: A density functional study
Tian, WQ; Ge, MF; Sahu, BR; Wang, DX; Yamada, T; Mashiko, S
2004-04-29
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume108Issue:17Pages:3806-3812
AbstractWe present a study on the structural and electronic properties of the Pt-7 cluster by using density functional theory within the generalized gradient approximation for the exchange and correlation. The structures, relative stabilities, and vibrational frequencies of various isomers are calculated and compared with the well-studied Au-7 cluster. The ground state of the Pt-7 cluster favors a three-dimensional geometry-two-dimensional local minima are not located-whereas for its neighbor, gold heptamer, a two-dimensional geometry is favored. The most stable isomer of Au-7 is found to be an edge-capped rhombus structure and an edge-capped tetrahedron structure is found to be the most stable three-dimensional local minimum. The ground state of the Pt-7 cluster is found to be a coupled tetragonal pyramid structure with the quintet state in contrast to a pentagonal bipyramid structure obtained by semiempirical molecular dynamics calculation. The natural orbital analysis shows that the overall charge transfer is from 6s to 5d orbitals in the Pt-7 cluster, whereas in Au-7 cluster it is from 5d to 6s. The molecular orbital picture shows that the bonding orbitals are due to the hybridization between 5d and 6s molecular orbitals in Pt-7 cluster, and the nonbonding and antibonding orbitals lie close to the highest occupied molecular orbital. This may be compared with the Au-7 electronic structure, where the nonbonding and antibonding orbitals mainly consists of 5d6s hybridized molecular orbitals.
DOI10.1021/jp0498365
Indexed BySCI
Language英语
WOS IDWOS:000220997100015
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:48[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81816
Collection中国科学院化学研究所
Corresponding AuthorGe, MF
Affiliation1.Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada
2.Chinese Acad Sci, Ctr Mol Sci, Inst Chem, Beijing 100080, Peoples R China
3.Univ Texas, Dept Phys, Austin, TX 78712 USA
4.Kansai Adv Res Ctr, Commun Res Lab, Kobe, Hyogo 6512942, Japan
Recommended Citation
GB/T 7714
Tian, WQ,Ge, MF,Sahu, BR,et al. Geometrical and electronic structure of the Pt-7 cluster: A density functional study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(17):3806-3812.
APA Tian, WQ,Ge, MF,Sahu, BR,Wang, DX,Yamada, T,&Mashiko, S.(2004).Geometrical and electronic structure of the Pt-7 cluster: A density functional study.JOURNAL OF PHYSICAL CHEMISTRY A,108(17),3806-3812.
MLA Tian, WQ,et al."Geometrical and electronic structure of the Pt-7 cluster: A density functional study".JOURNAL OF PHYSICAL CHEMISTRY A 108.17(2004):3806-3812.
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