13-atom metallic clusters studied by density functional theory: Dependence on exchange-correlation approximations and pseudopotentials

J. P. Chou, H. Y. T. Chen, C. R. Hsing, C. M. Chang, C. Cheng, and C. M. Wei
Phys. Rev. B 80, 165412 – Published 16 October 2009

Abstract

In this study, the 13-atom cluster structures of alkaline metals, alkaline-earth metals, boron group metals, carbon group metals, and 3d, 4d, and 5d transition metals in the periodic table are investigated by density functional theory with three kinds of exchange-correlation (XC) functionals: (i) local-density approximation (LDA); (ii) generalized gradient approximation (GGA) with Perdew-Wang 91; and (iii) generalized gradient approximation with Perdew-Burke-Ernzerhof. The dependence on pseudopotentials (PPs) with and without semicore electrons is also examined. The relative energies of five selected high-symmetry three-dimensional and four low-symmetry layer-type isomers for each element of interest are calculated and studied. Among the 44 metallic 13-atom clusters, our results show that the two GGA XC functionals have a great consistency; LDA and GGA results also reveal a great consistency, apart from the Cr, Mn, Fe, Co, Ni, and Rh 13-atom clusters, for which the results show a significant difference. Meanwhile, for most of the elements, the calculations with and without semicore PPs also produce consistent results, except for Cr, Mo, and V, which require a careful treatment of semicore states in the PPs.

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  • Received 8 July 2009

DOI:https://doi.org/10.1103/PhysRevB.80.165412

©2009 American Physical Society

Authors & Affiliations

J. P. Chou1,2, H. Y. T. Chen1,3, C. R. Hsing1, C. M. Chang4, C. Cheng5, and C. M. Wei1,6,*

  • 1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan
  • 2Department of Physics, National Chung Cheng University, Chia-Yi 621, Taiwan
  • 3Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom
  • 4Department of Physics, National Dong Hwa University, Hualien 974, Taiwan
  • 5Department of Physics, National Cheng Kung University, Tainan 701, Taiwan
  • 6Institute of Physics, Academia Sinica, Nankang, Taipei 115, Taiwan

  • *cmw@phys.sinica.edu.tw

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Vol. 80, Iss. 16 — 15 October 2009

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