Theoretical study of ethynylbenzene adsorption on Au(111) and implications for a new class of self-assembled monolayer

被引：64

作者：

Ford, MJ ^{[1
]}

Hoft, RC ^{[1
]}

McDonagh, A ^{[1
]}

机构：

[1] Univ Technol Sydney, Inst Nanoscale Technol, Broadway, NSW 2007, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 43期

关键词：

D O I：

10.1021/jp053238o

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional calculations of the adsorption of ethynylbenzene on the Au(I 11) surface show that, after cleavage of the C-H bond, the terminal carbon makes a strong covalent bond to the surface. The bond energy is shown to be about 70 kcal(.)mol(-1) with the fee hollow site being most stable and the molecule oriented perpendicular to the surface. Adsorption without elimination of hydrogen is also possible via a hydrogen 1.2 shift to form a vinylidene surface-bound species, or opening of the C-C triple bond and adsorption through the two carbon atoms in a flat conformation. The reaction energy for formation of the surface-bound vinylidene is estimated to be 5 kcal(.)mol(-1) exothermic relative to the isolated ethynylbenzene and gold substrate.

引用

页码：20387 / 20392

页数：6

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