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Inside Cover, Volume 115, Issue 4
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24858
Subject(s) - cover (algebra) , cluster (spacecraft) , tetragonal crystal system , crystallography , physics , chemistry , computer science , crystal structure , engineering , mechanical engineering , programming language
The cover shows the optimized geometry of (PbTe)n, (n = 26 – 30) clusters. Yonas Mulugeta and Hagos Woldeghebriel (DOI: 10.1002/qua.24817 ) report that generally, for all cluster sizes the lowest energy structures are evolved by adding a PbTe molecular unit on the most stable structures, all of which correspond to periodic arrays of cubes stacked in three‐dimensions. At (PbTe) 22 , a transition from five‐fold coordination to six‐fold coordination of Pb and Te atoms is observed. The (PbTe) 24 cluster is the smallest tetragonal structure in which the central atoms have bulk‐like coordination. Generally, all clusters of the family (PbTe) 8 n are characterized by bulk‐like structures, showing higher stability than other cluster classes.