Structural and electronic characterisation of sub-nanometre metal particles

[摘要] Electronic structure calculation methods, coupled with unbiased global optimization schemes are developed and employed, for the exploration of the energy landscape of subnanometre scale metallic clusters of noble metals. Structure prediction, along with statistical analysis of the potential energy surfaces for ultrasmall metallic and bimetallic particles of the coinage metals (Cu, Ag, Au) and platinum group metals (Pd, Pt) is undertaken, to determine favourable cluster geometries. Prediction of energetic and electronic properties, including charge distributions, electronic and configurational densities of states, binding, adsorption and mixing energies are made, in order to support the predictions of novel experimental work on a potential catalytic and optoelectronic systems. The environment of the particle is a focus, with surface-bound, ligated and gas phase clusters all considered, in addition to modelling of the adsorption of small molecules. Subnanoscale metal systems show promise in a range of reactive and electronic roles, and by producing accurate theoretical predictions of optical, binding and electronic properties, we contribute to the rational design of such new materials.

[发布机构] University:University of Birmingham;Department:School of Chemistry

[关键词] Q Science;QD Chemistry