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Investigation of prolate and near spherical geometries of mid‐sized silicon clusters
Author(s) -
Marim L. R.,
Lemes M. R.,
Dal Pino A.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541278
Subject(s) - prolate spheroid , cluster (spacecraft) , silicon , degenerate energy levels , simple (philosophy) , geometry , population , oblate spheroid , space (punctuation) , physics , materials science , computer science , mathematics , classical mechanics , optoelectronics , quantum mechanics , philosophy , demography , epistemology , sociology , programming language , operating system
We have applied a new strategy to search for the ground‐state geometry of silicon clusters. It is a knowledge‐based procedure that severely restricts the search space. Detailed analysis of the geometry of small clusters indicates the ubiquitous presence of certain structural elements. These elements can be created from smaller units already present in a cluster. Such investigation leads to the proposal of assembly procedures (CAP's). Starting with optimized structures of small clusters, we apply one or more CAP's to create larger clusters. This approach generates the initial population for a genetic algorithm. This procedure is tested on mid‐sized silicon clusters because they show an intriguing coexistence of two different shapes: a prolate and a more spherical structures. Our method proved so efficient that for most test cases Si n (7 ≤ n ≤ 10 and 14 ≤ n ≤ 18) a simple local optimization procedure could find almost degenerate clusters of both shapes. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)