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ABSTRACT:
SUBMITTER: Sinthika S
PROVIDER: S-EPMC4667194 | biostudies-literature | 2015 Dec
REPOSITORIES: biostudies-literature
Scientific reports 20151202
Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable ...[more]