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Molecular dynamics implementation in MSINDO: Study of silicon clusters
Author(s) -
Nair Nisanth N.,
Bredow Thomas,
Jug Karl
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20005
Subject(s) - molecular dynamics , silicon , cluster (spacecraft) , simulated annealing , annealing (glass) , molecular cluster , density functional theory , materials science , chemical physics , molecular physics , statistical physics , computational chemistry , chemistry , thermodynamics , physics , molecule , computer science , algorithm , organic chemistry , programming language , metallurgy
Born–Oppenheimer molecular dynamics is implemented in the semiempirical self‐consistent field molecular orbital method MSINDO. The method is employed for the investigation of the structure and dynamics of silicon clusters of various sizes. The reliability of the present parameterization for silicon compounds is demonstrated by a comparison of the results of simulated annealing and of density functional calculations of Si n clusters ( n = 5–7). The melting behavior of the Si 7 cluster is investigated and the MSINDO results are compared to previous high‐level calculations. The efficiency of the present approach for the treatment of large systems is demonstrated by an extensive simulated annealing study of the Si 45 and Si 60 clusters. New Si 45 and Si 60 structures are found and evaluated. The relative stability of various energy minimum structures is compared with density functional calculations and available literature data. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1255–1263, 2004