Free energies of molecular crystal surfaces by computer simulation: Application to tetrathiophene

被引：59

作者：

Marcon, V ^{[1
]}

Raos, G ^{[1
]}

机构：

[1] Politecn Milan, Dipartimento Chim Mat & Ingn Chim Giulio Natta, I-20131 Milan, Italy

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 128卷 / 05期

关键词：

D O I：

10.1021/ja056548t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We describe a general simulation protocol for the evaluation of the surface free energies of molecular crystals, which are of broad interest for phenomena such as polymorphism and crystal growth. The method has been applied to selected surfaces of two polymorphs of tetrathiophene. The simulations highlight an important temperature-dependent entropic contribution to the surface free energies, which is not included in widely used static simulations of surface structure and energetics. Copyright © 2006 American Chemical Society.

引用

页码：1408 / 1409

页数：2

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