Short-Range Order in a Metal−Organic Network

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• 作者：Achim Breitruck ; Harry E. Hoster ; R. Jrgen Behm
• 刊名：Journal of Physical Chemistry C
• 出版年：2009
• 出版时间：December 24, 2009
• 年：2009
• 卷：113
• 期：51
• 页码：21265-21268
• 全文大小：285K
• 年卷期：v.113,no.51(December 24, 2009)
• ISSN：1932-7455

文摘

Supramolecular assemblies on surfaces usually possess a long-range order controlled by the shape of the building blocks and the interactions between them. In this paper, we demonstrate that such a building block concept is applicable also for short-range ordered systems when used in combination with Monte Carlo (MC) techniques. Specifically, we focus on a structure that consists of a mixture of metal−organic complexes and organic trimers distributed on a hexagonal lattice. This distribution obeys a short-range order (SRO) governed by hydrogen bonds between the different types of lattice occupants. We show that this SRO, which is directly observed by scanning tunneling microscopy, can be predicted with high accuracy by MC simulations using pairwise interaction energy parameters which were determined by ab initio calculations.