Premium
Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska–Zahn Approach to Model Crystal Formation
Author(s) -
Milek Theodor,
Duchstein Patrick,
Seifert Gotthard,
Zahn Dirk
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900907
Subject(s) - maxima and minima , energy minimization , crystal growth , minification , chemical physics , materials science , structural motif , benchmark (surveying) , crystallography , chemistry , computer science , computational chemistry , mathematics , mathematical analysis , biochemistry , programming language , geodesy , geography
A recently developed atomistic simulation scheme for investigating ion aggregation from solution is transferred to the morphogenesis of metal clusters grown from the vapor and layers deposited on a substrate surface. Both systems are chosen as benchmark models for intense motif reorganization during aggregate/layer growth. The applied simulation method does not necessarily involve global energy minimization after each growth event, but instead describes crystal growth as a series of structurally related configurations which may also include local energy minima. Apart from the particularly favorable high‐symmetry configurations known from experiments and global energy minimization, we also demonstrate the investigation of transient structures. In the spirit of Ostwald’s step rule, a continuous evolution of the aggregate/layer structure during crystal growth is observed.