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Structure and stability of BN microclusters: Ab initio calculations for (BN)n (n = 2–4) by Amin Sutjianto; Ravindra Pandey; J. Manuel Recio is a Physics and Astronomy article available to read on EtoBox.

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## Abstract 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 BN 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.

Who reads Structure and stability of BN microclusters: Ab initio calculations for (BN)n (n = 2–4)?

Author

Amin Sutjianto; Ravindra Pandey; J. Manuel Recio

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

1994

Language

EN

Field

Physics and Astronomy (Physical Sciences)