Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O)

Yao-Xiao Zhao, Meng-yang Li, Yiming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao 0001. Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). Journal of Computational Chemistry, 40(31):2730-2738, 2019. [doi]

Authors

Yao-Xiao Zhao

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Meng-yang Li

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Yiming Xiong

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Shirin Rahmani

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Kun Yuan

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Rui-Sheng Zhao

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Masahiro Ehara

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Shigeru Nagase

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Xiang Zhao 0001

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