Density functional theory study on the adsorption of HCNH and CNH 2 on Cu(100) surface - Details

author：

Li, Y. (Li, Y..) ^[1] (Scholars：李奕) | Hu, J.-M. (Hu, J.-M..) ^[2] | Zhang, Y.-F. (Zhang, Y.-F..) ^[3] (Scholars：章永凡) | Li, J.-Q. (Li, J.-Q..) ^[4]

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Abstract：

The　HCNH　and　CNH2　adsorption　on　different　coordination　sites　of　Cu(100)　was　theoretically　studied　considering　the　cluster　approach.　The　present　calculations　show　that　the　bridge　site　is　the　most　favorite　for　CNH2　perpendicularly　adsorbed　on　the　Cu(100)　surface　via　the　C　atom.　For　HCNH　absorbed　on　the　Cu(lOO)　surface,　the　parallel　adsorption　mode　with　the　C　and　N　atoms　nearly　directly　above　the　adjacent　top　sites　of　Cu(100)　surface　is　the　most　favored.　Both　CNH2　and　HCNH　are　strongly　bound　to　the　Cu(100)　surface　with　CNH2　which　is　lightly　stable　(2.51　kJ-mol-1),　indicating　that　both　species　may　be　co-adsorbed　on　the　Cu(100)　surface.

Keyword：

Adsorption; CNH2; Cu(100) surface; Density functional theory; HCNH

Community：

[ 1 ] [Li, Y.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 3 ] [Hu, J.-M.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 4 ] [Hu, J.-M.]Training Department, Command Academy of Fuzhou, Chinese People's Armed Police Force, Fuzhou, Fujian 350002, China
[ 5 ] [Zhang, Y.-F.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Zhang, Y.-F.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 7 ] [Li, J.-Q.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350002, China
[ 8 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Reprint 's Address：

李俊钱
[Li, J.-Q.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350002, China

Email：

liy99@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2008

Issue： 10

Volume： 27

Page： 1205-1213

0 . 6 4 3

JCR@2008

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：3

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 1

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