Premium
Structure and stability of BN microclusters: Ab initio calculations for (BN) n ( n = 2–4)
Author(s) -
Sutjianto Amin,
Pandey Ravindra,
Manuel Recio J.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520120
Subject(s) - ab initio , stability (learning theory) , computational chemistry , ab initio quantum chemistry methods , chemistry , molecular physics , materials science , physics , molecule , quantum mechanics , computer science , machine learning
Unrestricted Hartree–Fock calcuations coupled with second‐order Møller–Plesset correlation correction were performed to study the structures and energetics of microlusters. For (BN) 2 , linear and rhombus forms are almost isoenergetic, whereas cyclic forms are preferable for (BN) 3 and (BN) 4 clusters. As a general trend, linear isomers prefer the triplet spin state, whereas cyclic isomers prefer the singlet spin state. Total charge density plots show a strong dominace of the BN bond, indicating that the extent of its polar character becomes stronger with the increase in the cluster size. The loss of a BN monomer is shown to be the most likely fragmentation channel for both neutral and single‐ionized clusters. We find that neutral (BN) n clusters have the same structural configurations as those of their corresponding C 2 n counterparts. This similarity follows the isoelectronic principle and is of importance due to recent interest in the investigations of BN fullerene analogs. © 1994 John Wiley & Sons, Inc.