A DFT study of 2-bromothiophene adsorption on the Rh(111) surface - Details

author：

Chen, Z.-H. (Chen, Z.-H..) ^[1] | Ding, K.-N. (Ding, K.-N..) ^[2] (Scholars：丁开宁) | Xu, X.-L. (Xu, X.-L..) ^[3] | Li, J.-J. (Li, J.-J..) ^[4]

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Abstract：

Adsorption　behaviors　of　2-bromothiophene　on　the　Rh(111)　surface　were　discussed　with　DFT.　The　results　revealed　that　adsorption　at　the　parallel　hol　site　and　bridge　site　was　the　most　stable.　After　adsorption,　bond　length　of　2-bromothiophene　changed　significantly.　Molecular　plane　was　distorted,　and　C-H　(Br,　S)　in　the　molecule　was　oblique　and　upswept　against　the　metal　surface.　Vertical　adsorption　site　was　less　stable　than　the　plane　adsorption　site,　but　there　was　no　distortion　for　the　thiophene　ring　after　adsorption.　Aromaticity　of　2-bromothiophene　was　destroyed　at　the　hol　and　bridge　adsorption　sites,　and　the　carbon　atom　in　the　thiophene　ring　presented　quasi-sp3　hybridization.　After　adsorption　at　the　parallel　hol,　2-bromothiophene　obtained　0.86　electrons　in　total,　and　Rh(111)　surface　lost　2.08　electrons　in　all.

Keyword：

2-bromothiophene; Adsorption; DFT; Rh(111); Slab model

Community：

[ 1 ] [Chen, Z.-H.]Department of Information Technology, Fujian Education College, Fuzhou, Fujian 350001, China
[ 2 ] [Chen, Z.-H.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China
[ 3 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China
[ 4 ] [Xu, X.-L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China
[ 5 ] [Li, J.-J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China
[ 6 ] [Li, J.-J.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Reprint 's Address：

李俊钱
[Li, J.-J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China

Email：

jqli@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2010

Issue： 7

Volume： 29

Page： 1051-1060

0 . 6 2 4

JCR@2010

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 2

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化学学院本学院/部未明确归属的数据

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