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Electronic properties for small tin clusters Sn n ( n ≤ 20) from density functional theory and the convergence toward the solid state
Author(s) -
Assadollahzadeh Behnam,
Schäfer Sascha,
Schwerdtfeger Peter
Publication year - 2009
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.21381
Subject(s) - extrapolation , tin , density functional theory , cluster (spacecraft) , convergence (economics) , limit (mathematics) , germanium , solid state , cluster size , electronic structure , materials science , silicon , chemistry , chemical physics , physics , atomic physics , computational chemistry , mathematics , computer science , mathematical analysis , optoelectronics , economics , metallurgy , programming language , economic growth
Abstract Global minimum structures of neutral tin clusters with up to 20 atoms obtained recently from genetic algorithm simulations within a density‐functional approach (Schäfer et al., J Phys Chem A 2008, 112, 12312) were used to evaluate the corresponding electronic properties. The evolution of these properties with increasing cluster size is discussed in detail and compared with the lighter silicon and germanium clusters. We also discuss the extrapolation of these properties to the bulk limit. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010