Short-range order in a metal - Organic network

Breitruck, Achim and Hoster, Harry E. and Behm, R. Jürgen (2009) Short-range order in a metal - Organic network. The Journal of Physical Chemistry C, 113 (51). pp. 21265-21268. ISSN 1932-7447

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
The Journal of Physical Chemistry C
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2100
Subjects:
ID Code:
84276
Deposited By:
Deposited On:
24 Jan 2017 16:56
Refereed?:
Yes
Published?:
Published
Last Modified:
01 Jan 2020 09:28