Ab initio calculations of the photoelectron spectra of transition metal clusters

Shen Li, M. M. G. Alemany, and James R. Chelikowsky

Phys. Rev. B 71, 165433 – Published 27 April 2005

Abstract

We report the results of an ab initio study of the photoelectron spectra of copper and vanadium anionic clusters. Our calculations are performed using a real-space pseudopotential approach based on the density-functional theory, and include final state effects. For each size of the cluster, we find the lowest energy structure. The calculated photoelectron spectra, using these ground state structures, reproduce the main features of those obtained by experiment. Our results demonstrate that real-space techniques are advantageous techniques for the study of the electronic and structural properties of transition metals clusters.

Received 13 December 2004

DOI:https://doi.org/10.1103/PhysRevB.71.165433

Authors & Affiliations

Shen Li¹, M. M. G. Alemany^1,2, and James R. Chelikowsky^1,3

¹Department of Chemical Engineering and Materials Science, Institute for the Theory of Advanced Materials in Information Technology Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, USA
²Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain
³Departments of Physics and Chemical Engineering, Institute of Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 71, Iss. 16 — 15 April 2005

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review B

covering condensed matter and materials physics