Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O)
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DOI: 10.1002/jcc.26049
Abstract: The thermodynamic and dynamic stabilities of Sc3X@C80 (X = C, N, and O) are explored via density functional theory combined with statistical thermodynamic analysis and ab initio molecular dynamics. It is the first time to… read more here.
Keywords: electronic structures; chemistry; sc3x c80; c80 ... See more keywords
Geometries, electronic structures, and bonding properties of endohedral Group‐14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)
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DOI: 10.1002/jcc.26838
Abstract: The geometries, electronic structures, and bonding properties of the title endohedral Zintl clusters have been studied by using ab initio calculations. [Fe@Ge10]4− and [Co@Ge10]3− have D5h‐symmetric pentagonal prismatic structure and [Fe@Sn10]4− adopts the C2v‐symmetric structure… read more here.
Keywords: electronic structures; structures bonding; geometries electronic; bonding properties ... See more keywords