Coarse-grained model for gold nanocrystals with an organic capping layer

被引：14

作者：

Schapotschnikow, Philipp ^{[1
]}

Pool, Rene ^{[1
]}

Vlugt, Thus J. H. ^{[1
]}

机构：

[1] Delft Univ Technol, Proc Energy Lab, NL-2628 CA Delft, Netherlands

来源：

MOLECULAR PHYSICS | 2007年 / 105卷 / 23-24期

关键词：

nanocrystals; capping layer; molecular simulation; icosahedron;

D O I：

10.1080/00268970701802432

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 have developed a coarse-grained interaction potential between icosahedral nanocrystals and united CHx or SH atoms that interact via Lennard-Jones interactions. This interaction potential can be used to efficiently compute thermodynamic and structural properties of alkyl-thiol capping layers adsorbed on gold nanocrystals.

引用

页码：3177 / 3184

页数：8

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