A new semiempirical potential, based on density functional caclulations and a bond-order Morse-like potential, is developed to simulate the adsorption behavior of thiolate molecules on non-planar gold surfaces, including relaxing effects, in a more realistic way.
Development of a semiempirical potential for simulations of thiol-gold interfaces. Application to thiol-protected gold nanoparticles
Rapallo A;
2011
Abstract
A new semiempirical potential, based on density functional caclulations and a bond-order Morse-like potential, is developed to simulate the adsorption behavior of thiolate molecules on non-planar gold surfaces, including relaxing effects, in a more realistic way.File in questo prodotto:
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