Role of Dihydrogen Bonds for the Stabilization of Self-Assembled Molecular Nanostructures

被引：15

作者：

Blankenburg, S. ^{[1
]}

Rauls, E. ^{[1
]}

Schmidt, W. G. ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Lehrstuhl Theoret Phys, D-33095 Paderborn, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 29期

关键词：

HYDROGEN; ADSORPTION; SURFACES; CHAINS;

D O I：

10.1021/jp902337p

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：

We present first principles density functional theory calculations of three molecules, DEB and BuCYA, on a Au(111) surface. These molecules differ only in their side chains and have been observed to self-assemble in an ordered Structure in the case of DEB but in a disordered structure in the case of BuCYA. Our calculations reveal the reason for this different behavior and explain recent STM-observations. The detailed analysis of the energetics underlines the importance of long-range dispersive interactions, which we find crucial to reproduce the experimental results.

引用

页码：12653 / 12657

页数：5

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