Silicon hydride clusters Si5Hn (n = 3-12) and their anions: structures, thermochemistry, and electron affinities.
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.
Li
Chun Ping
CP
School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, 010051, China.
Li
Xiao Jun
XJ
Yang
Ju Cai
JC