Quantum Monte Carlo study of small aluminum clusters Aln (n=2–13)

Ladir Cândido, J. N. Teixeira Rabelo, Juarez L. F. Da Silva, and Guo-Qiang Hai
Phys. Rev. B 85, 245404 – Published 5 June 2012

Abstract

Using fixed node diffusion quantum Monte Carlo (FN-DMC) simulations and density functional theory (DFT) within the generalized gradient approximations, we calculate the total energies of the relaxed and unrelaxed neutral, cationic, and anionic aluminum clusters, Aln (n=113). From the obtained total energies, we extract the ionization potential and electron detachment energy and compare with previous theoretical and experimental results. Our results for the electronic properties from both the FN-DMC and DFT calculations are in reasonably good agreement with the available experimental data. A comparison between the FN-DMC and DFT results reveals that their differences are a few tenths of electron volt for both the ionization potential and the electron detachment energy. We also observe two distinct behaviors in the electron correlation contribution to the total energies from smaller to larger clusters, which could be assigned to the structural transition of the clusters from planar to three-dimensional occurring at n=4 to 5.

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  • Received 1 February 2012

DOI:https://doi.org/10.1103/PhysRevB.85.245404

©2012 American Physical Society

Authors & Affiliations

Ladir Cândido* and J. N. Teixeira Rabelo

  • Instituto de Física, Universidade Federal de Goiás Campus Samambaia, 74001-970, Goiânia, GO, Brazil

Juarez L. F. Da Silva

  • Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, 13560-970, São Carlos, SP, Brazil and
  • Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, 13560-970, São Carlos, SP, Brazil

Guo-Qiang Hai§

  • Instituto de Física de São Carlos, Universidade de São Paulo, 13560-970, São Carlos, SP, Brazil

  • *ladir@if.ufg.br
  • jrabelo@if.ufg.br
  • dasilva_juarez@yahoo.com
  • §hai@ifsc.usp.br

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Issue

Vol. 85, Iss. 24 — 15 June 2012

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