Driving forces for self-organized coadsorption:: C6-H6/2O and C6-H6/2CO on Ni{111}

被引：12
|
作者：
Yamagishi, S [1 ]
Jenkins, SJ [1 ]
King, DA [1 ]
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 35期
关键词：
D O I：
10.1021/ja048289y
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The self-organized (2root3 x 2root3) coadsorbed phases of C6H6 with 0 and with CO are investigated within first-principles density functional theory. The main driving force for formation of the C6H6/ 20 phase is found to be the reduction of O adatom repulsive interactions, while for the C6H6/2CO phase it is the interspecies attractive interactions and benzene-benzene repulsive interactions which are most important.
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收藏
页码：10962 / 10971
页数：10
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