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. (C) 2012 Elsevier B.V. All rights reserved.
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COMPUTATIONAL AND THEORETICAL CHEMISTRY Volume: 1008 Pages: 39-45
