Premium
Shape transition of medium‐sized neutral silicon clusters
Author(s) -
Sieck A.,
Frauenheim Th.,
Jackson K. A.
Publication year - 2003
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.200390017
Subject(s) - silicon , cluster (spacecraft) , annealing (glass) , materials science , relaxation (psychology) , chemical physics , crystallography , crystalline silicon , molecular physics , geometry , chemistry , mathematics , optoelectronics , computer science , psychology , social psychology , composite material , programming language
The cover picture of this issue shows three Si71 cluster isomers, whose shape transition was addressed theoretically in Ref. [1]. The upper figure is a spherical fragment of the silicon crystal. Relaxation of this structure to the closest local energy minimum by the conjugate gradient method yields the cluster depicted in the centre. Only the outer atoms have been rearranged. Treating the initial structure with Simulated Annealing unveils a much more energetically favourable structure, as illustrated on the bottom.