Adsorption and decomposition of FCN on Si (100)-(2×1) surface: A density functional theory study - Details

author：

Hu, J.M. (Hu, J.M..) ^[1] | Li, Y. (Li, Y..) ^[2] | Zhang, Y.F. (Zhang, Y.F..) ^[3] | Li, J.Q. (Li, J.Q..) ^[4] | Chen, Y. (Chen, Y..) ^[5]

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Scopus

Abstract：

The　adsorption　and　decomposition　of　FCN　on　Si　(100)-(2×1)　surface　have　been　studied　by　using　density　functional　theory　with　the　cluster　model.　Si9H12　dimer　cluster　is　used　to　simulate　the　Si　(100)　surface.　The　present　calculations　show　that　FCN　can　be　adsorbed　without　a　barrier　on　the　surface　with　linear　(L1)　or　parallel　(S1)　model.　L1　can　further　isomerize　to　S1　with　a　barrier　of　13.2　kcal　mol-1.　Unlike　HNC,　ClNC,　INC　and　FCN　absorbed　on　Si　(100)　with　a　linear　structure,　FNC　is　absorbed　on　the　Si　(100)　surface　with　a　bend　structure.　Both　FCN　and　FNC　end-on　adsorbates　are　dissociated　readily　to　F　and　CN　species.　©　2005　Elsevier　B.V.　All　rights　reserved.

Keyword：

Adsorption; Decomposition; Density functional theory; FCN; FNC; Si (100) surface

Community：

[ 1 ] [Hu, J.M.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China
[ 2 ] [Hu, J.M.]Scientific and Technical Section, Command Academy of Fuzhou, The Chinese People's Armed Police Force, Fuzhou 350002, Fujian, China
[ 3 ] [Hu, J.M.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, Fujian, China
[ 4 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China
[ 5 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, Fujian, China
[ 6 ] [Zhang, Y.F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China
[ 7 ] [Zhang, Y.F.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, Fujian, China
[ 8 ] [Li, J.Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China
[ 9 ] [Li, J.Q.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, Fujian, China
[ 10 ] [Chen, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China

Reprint 's Address：

[Li, J.Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, Fujian, China

Email：

hujm@fzu.edu.cn

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Source ：

Journal of Molecular Structure: THEOCHEM

ISSN： 0166-1280

Year： 2005

Issue： 1-3

Volume： 724

Page： 25-30

1 . 0 4 5

JCR@2005

1 . 3 7 1

JCR@2012

JCR Journal Grade：3

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 3

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 2

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