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J. Phys.: Condens. Matter 9 (1997) L39L45. Printed in the UK PII: S0953-8984(97)78911-2 LETTER TO THE EDITOR
 

Summary: J. Phys.: Condens. Matter 9 (1997) L39­L45. Printed in the UK PII: S0953-8984(97)78911-2
LETTER TO THE EDITOR
Density functional studies of small platinum clusters
Sang H Yang, David A Drabold, James B Adams§, Pablo Ordej´on and
Keith Glassford¶
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375-5345,
USA
Department of Physics and Astronomy, Ohio University, Athens, OH 45701-2979, USA
§ Chemical, Bio and Materials Department, Arizona State University, Box 876 006, Tempe,
AZ 85287-6006, USA
Departamento de F´isica, Universidad de Oviedo, Calle Calvo Sotelo s/n, 33007 Oviedo, Spain
¶ Department of Physics, University of Illinois, Urbana, IL 61801, USA
Received 27 September 1996
Abstract. We present results of a density functional theory study of the structure and energetics
of small Pt clusters. The method of calculation is based on the non-selfconsistent Harris
functional version of LDA (as formulated by Sankey and Niklewski, and generalized to include
d orbitals in the basis set), which produces excellent results for bulk Pt. We used a dynamical
quenching algorithm to obtain minimum-energy structures of Ptn clusters for n = 2­6. The
clusters with n = 4­6 are shown to be planar. For Pt13 we found that there is a variety of
low-symmetry geometries that are lower in energy than the icosahedral and cubo-octahedral

  

Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University
Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collections: Materials Science; Physics