Browsing Department of Physics by Subject "Vertical electron affinity (VEA)"

Now showing items 1-2 of 2

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 ...
Insights into catalytic behavior of TiMgn (n=1–12) nanoclusters in hydrogen storage and dissociation process: A DFT investigation

Bandyopadhyay, Debashis (Elsevier, 2022-03)

The present study reports the insight of the catalytic behavior of TiMgn (n = 1–12) nanoclusters in hydrogenation and dissociation reaction mechanism under density functional theory (DFT) investigation. From the variation ...

Now showing items 1-2 of 2

Search DSpace