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- W1969392014 abstract "Abstract We investigated various isomers of B 8 clusters with ab initio (MP2) and density function theory (DFT) methods (B3LYP and B3PW91). Nineteen B 8 isomers were determined to be local minima on their potential energy hypersurfaces by the B3LYP, B3PW91, and MP2 methods. Fifteen of these structures are first reported. The most stable neutral B 8 cluster is the regular heptagon, with another boron atom at the center (D 7h , triplet), in agreement with results reported previously. The natural bond orbital (NBO) analysis and nucleus‐independent chemical shifts (NICS) further reveal that the most stable species have delocalized π bond and multicentered σ bonds and therefore exhibit multiple‐fold aromaticity. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
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- W1969392014 date "2004-09-21" @default.
- W1969392014 modified "2023-10-18" @default.
- W1969392014 title "Structure and stability of B8 clusters" @default.
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- W1969392014 doi "https://doi.org/10.1002/qua.20290" @default.
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