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The nucleation energy of bimetallic MCu n clusters (MNi. Pd, Pt; n = 1-4) adsorbed on an F s center of the MgO(001) surface have been studied by first-principles method based on density functional theory and compared to ...
Sin título
A stochastic exploration of the quantum conformational spaces in the microsolvation of divalent cations with explicit consideration of up to six solvent molecules [Mg (H 2 O) n )]2+, (n = 3, 4, 5, 6) at the B3LYP, MP2, ...
Theoretical design of stable small aluminium–magnesium binary clusters
We explore in detail the potential energy surfaces of the AlxMgy (x, y = 1–4) systems as case studies to test the utility and limitations of simple rules based on electron counts and the phenomenological shell model (PSM) ...