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Cover Image, Volume 37, Issue 10
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24352
Subject(s) - cover (algebra) , dissociation (chemistry) , cluster (spacecraft) , crystallography , combinatorics , citation , computer science , physics , chemistry , mathematics , library science , engineering , mechanical engineering , programming language
On page 886 (DOI: 10.1002/jcc.24287 ) Y. Ohta simulates the formation process of a BN cage cluster at 2000 K using a QM/MD method based on the density‐functional tight‐binding approach. Most of the incident N atoms are promptly incorporated into the target cluster to form B‐N‐B bridges or NB 3 pyramidal local substructures. Spontaneous atomic rearrangement and sporadic N 2 dissociation lead to the construction of a BN alternating sp 2 single‐shelled structure. Continual atomic rearrangement and N 2 dissociation decrease the number of defective rings in the BN cluster and increase the number of six‐membered rings, forming a more regular shell structure.