Density functional studies of small platinum clusters

• Published in: Journal of physics. Condensed matter Vol. 9; no. 5; pp. L39 - L45
• Main Authors: Yang, Sang H, Drabold, David A, Adams, James B, Ordejón, Pablo, Glassford, Keith
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 03.02.1997; Institute of Physics
• Subjects: Atomic and molecular clusters; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Spectroscopy and geometrical structure of clusters; Studies of special atoms, molecules and their ions; clusters; Inorganic compounds; Molecular structure; Platinum; Theoretical study; Density functional method; Minimum energy; Stellarators; Isomers; Atomic clusters; Local density approximation
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/9/5/002

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 Nikiewski, 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 Pt sub n clusters for n = 2-6. The clusters with n = 4-6 are shown to be planar. For Pt sub 13 we found that there is a variety of low-symmetry geometries that are lower in energy than the icosahedral and cubo-octahedral structures. We also compute the vibrational states of n = 2-4, and show that the calculated vibrational frequency and bond energy of the Pt dimer are in good agreement with experiments.