Density-functional-theory study of 13-atom metal clusters M13, M=Ta-Pt
Phys. Rev. A 79 (4), 043203, April 2009
Submitted to Cluster Science: 4 November 2009
Last Update: 6 January 2011

OA Status: unknown


We report on the structures of six proposed global minima (GMs) of M-13 clusters (M=Ta, W, Re, Os, Ir, and Pt) and 62 isomers that are within roughly 1 eV of the GM. The GM and isomers were obtained after several global optimization runs using a first-principles (Perdew-Burke-Enzerhof exchange-correlation) method to evaluate the energy. The GM and lowest-energy isomers can be described qualitatively as amorphous and compact for Ta, W, and Pt


Document Type theoretical
Research Field Geometric Structures