Density-functional based tight-binding study of small gold clusters

Details Density-functional based tight-binding study of small gold clusters Density-functional based tight-binding study of small gold clusters

Jan 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006njph....8....9k&link_type=abstract

New Journal of Physics, Volume 8, Issue 1, pp. 9 (2006).

Physics

12

Scientific paper

In this paper, we report the ability of self-consistent-charge density-functional based tight-binding method to describe small gold clusters. We concentrate our investigations mainly on anions, and find that the method describes their geometric and electronic structures fairly well, in comparison with density-functional calculations. In particular, the method correctly reproduces the planarity of ground-state structures up to cluster sizes in agreement with experiment and density-functional theory.

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