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- W1531504895 abstract "Ab initio molecular orbital theory and density functional theory have been applied to investigate LiB7 and BeB7+ species. Almost the same stability order as bare B7- occurs for both LiB7 and BeB7+ species, two low-lying (C6v, 3A1) and (C2v, 1A1) structures are the lower energy minima. Natural bond orbital (NBO) and molecular orbital (MO) analyses show that the B7- unit in LiB7 and BeB7+ is nearly identical to the pure B7- cluster, providing a viable possibility to use it as a novel ligand and building unit." @default.
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- W1531504895 date "2006-09-01" @default.
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- W1531504895 title "<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si39.gif display=inline overflow=scroll><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>B</mml:mtext></mml:mrow><mml:mrow><mml:mn>7</mml:mn></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> as a novel ligand: Theoretical investigations on structures and chemical bonding of LiB7 and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si40.gif display=inline overflow=scroll><…" @default.
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- W1531504895 doi "https://doi.org/10.1016/j.cplett.2006.08.025" @default.
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