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Publications (1)2.77 Total impact

  • Chun Ping Li, Xiao Jun Li, Ju Cai Yang
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    ABSTRACT: The molecular structures, electron affinities, and dissociation energies of the Si(5)H(n)/Si(5)H(n)(-) (n = 3-12) species have been calculated by means of three density functional theory (DFT) methods. The basis set used in this work is of double-zeta plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method independently. Three different types of the neutral-anion energy separations presented in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first Si-H dissociation energies for neutral Si(5)H(n) and its anion have also been reported.
    The Journal of Physical Chemistry A 12/2006; 110(43):12026-34. · 2.77 Impact Factor