Bonding Properties and Isomeric Conversion Pathways from Exohedral to Endohedral BeGe8 Clusters

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Title:	Bonding Properties and Isomeric Conversion Pathways from Exohedral to Endohedral BeGe8 Clusters
Authors:	Hung, Yu-Ming Ho, Gong-Ming Zhang, Zhen-Feng
Contributors:	化學系
Date:	2012-09-19
Issue Date:	2013-12-24 14:14:00 (UTC+8)
Abstract:	The B3LYP/6-31G* method was employed to optimize the BeGe8 isomeric structures. Some adsorptive precursors can be formed without experiencing activation energy. Hirshfeld charges and Mayer total valenced analysis show that a larger extent of back-donation leading to a higher Be negativity and hypervalency. All Be-Ge bonds are covalent, not ionic, according to charge partitions and M.O. analysis. Cluster energies obtained by the 6-31G* and 6-311++G(3df) basis sets show significant difference and the 6-311++G(3df) energies correlate better with bonding properties. The 6-31G* ground state is a cubic Be@Ge8 that agrees with the literature. However, the 6-311++G(3df) ground state is a cube-distorted C2vBe@Ge8 with less cage strain. The Wade-Mingos rule was added to explain this change. Conversion pathways from the lowest-energetic adsorptive exohedrons to the lowest-energetic endohedrons have been explored and the Mayer bond orders assisted to describe part of the conversion progress.
Relation:	2012 1st International Conference on Material Chemistry: Theoretical, Cpmputationa and Experimental Perspectives p.42
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] conference paper

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