DFT study on the electronic and structural properties of MoS6 ?/0 Clusters - Details

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Abstract：

Density　functional　theory　(DFT)　calculations　are　employed　to　investigate　the　structural　and　electronic　properties　of　MoS6　?　and　MoS6　clusters.　Generalized　Koopmans＇　theorem　is　applied　to　predict　the　vertical　detachment　energies　and　simulate　the　photoelectron　spectra　(PES).　Intriguingly,　the　terminal　S2?,　polysulfide　S2　2?　and　S3　2?　ligands　simultaneously　emerge　in　the　lowest-energy　structure　of　MoS6.　Molecular　orbital　analyses　are　performed　to　analyze　the　chemical　bonding　in　MoS6　?/0　clusters　and　elucidate　their　structural　and　electronic　properties.

Keyword：

Density functional theory (DFT); Molybdenum sulfide cluster; Photoelectron spectra (PES); Polysulfide ligand

Community：

[ 1 ] [Wu, N.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Zhang, C.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Zhou, Q.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 4 ] [Huang, X.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Huang, X.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China
[ 6 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 7 ] [Zhang, Y.-F.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China
[ 8 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 9 ] [Wang, B.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 10 ] [Wang, B.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

Reprint 's Address：

王彬
[Wang, B.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Email：

wangbin_100@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2013

Issue： 7

Volume： 32

Page： 1046-1054

0 . 4 7 7

JCR@2013

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

CAS Journal Grade：4

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 2

Affiliated Colleges：

化学学院本学院/部未明确归属的数据

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