Bonding properties and isomeric conversion pathways of singlet BeSi4 clusters

作者：Hung Yu Ming^*; Chen Shih Sun; Huang Yen Chang

来源：Computational and Theoretical Chemistry, 2013, 1008: 39-45.

DOI：10.1016/j.comptc.2012.12.002

• BeSi4 cluster
• Hirshfeld charge
• Mayer bond order
• Hypervalent
• Hypovalent
• Isomeric conversion pathways

Structures of several singlet BeSi4 clusters including transition state complexes were obtained at the level of B3LYP/6-311++G(3df). All have a tiny positive charge on Be, implying a covalent nature in Be-Si bonds that agrees with the small electronegativity difference between the two elements. Most species also have a hypervalent Be atom that may be associated with the high reactivity of Be on the Si(111) surface observed by Hite et al. Feasible entrance channels for neutral Be + Si-4 have been provided and the transition states for isomeric conversion were confirmed. Mayer bond orders together with energetic diagram and geometrical parameters serve to illustrate the conversion progress.

• 出版日期2013-3-15