Document Type

Article

Original Publication Date

2012

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

136

Issue

19

DOI of Original Publication

10.1063/1.4719089

Comments

Originally published at https://dx.doi.org/10.1063/1.4719089

Date of Submission

October 2015

Abstract

We have systematically calculated the ground state geometries, relative stability, electronic structure, and spectroscopic properties of PtCl n (n = 1–7) clusters. The bonding in these clusters is dominated by covalent interaction. In neutral clusters, chlorine atoms are chemically bound to Pt up to n = 5. However, in neutral PtCl6 and PtCl7 clusters, two of the chlorine atoms bind molecularly while the remaining bind as individual atoms. In the negative ions, this happens only in the case of PtCl7 cluster. The geometries of both neutral and anionic clusters can be considered as fragments of an octahedron and are attributed to the stabilization associated with splitting of partially filled d orbitals under the chloride ligand field. The electron affinity of PtCl n clusters rises steadily with n, reaching a maximum value of 5.81 eV in PtCl5. PtCl n clusters with n ≥ 3 are all superhalogens with electron affinities larger than that of chlorine. The accuracy of our results has been verified by carrying out photoelectron spectroscopy experiments on PtCl n anion clusters.

Rights

Joseph, J., Pradhan, K., & Jena, P., et al. Evolution of superhalogen properties in PtCln clusters. The Journal of Chemical Physics, 136, 194305 (2012). Copyright © 2012 American Institute of Physics.

Is Part Of

VCU Physics Publications

Included in

Physics Commons

Share

COinS