Density functional calculations on small platinum clusters:: Ptnq (n=1-4, q=0, ±1)

Density functional calculations on small platinum clusters (Pt-n, n = 1-4) and their singly positively and negatively charged ions are presented, and compared with available experimental data. The calculations utilize the exchange-correlation functional proposed by Perdew and Wang, but results obtained with other functionals are also presented. A fair agreement is generally found between the theoretical and experimental results. However, a mismatch is found in some cases (concerning in particular the precise energetics of cluster formation and the lowest energy configuration of a few clusters) which seems to require a more detailed analysis of both the theoretical calculations and the experimental measurements. (C) 1999 Elsevier Science B.V. All rights reserved.