Browsing Department of Physics by Subject "Vertical ionization potential (VIP)"

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Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling

Bandyopadhyay, Debashis (Springer, 2018-03)

Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) nanoclusters is investigated by using first-principle density functional theory (DFT)-based calculations with effective ...
Purpose-led Publishing logo. Study of pure and doped hydrogenated germanium cages: a density functional investigation

Bandyopadhyay, Debashis (IOP, 2009-06)

In this paper we present an ab initio electronic-structure calculation performed using density functional theory (DFT) with a polarized basis set (SDD) within the spin polarized generalized gradient approximation for pure ...

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