Vibrational Analysis and DFT Calculations of Neutral and Ionic Au₃₂ Clusters

Authors: Contreras-Torres, Flavio F.; Flores-Mijangos, Jesús

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 7, July 2009 , pp. 1717-1721(5)

Publisher: American Scientific Publishers

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Abstract:

Using quantum-chemical (zero-temperature) density functional methods (Perdew-Burke-Ernzerhof parameterization was employed) and a density functional semi-core pseudopotential, the wave numbers of the ninety normal frequencies of Au₃₂ clusters were predicted and their degeneration was compared with analysis from Group Theory. While the electronic structure computations agree with previous reports, that is, the binding energies are smaller than 0.01 eV per atom, the degeneracy of the normal frequencies associated with the vibrational analysis does not agree with the ones predicted by the DFT calculations. The source of this error can be associated with: (1) the SCF parameters employed in the calculations, which were selected as fine as available into the DMol3 DFT code employed, and (2) the choice of the DFT semi-core pseudopotential, which is therefore less recommendable that all-electron treatment. Several thermodynamic parameters were also analyzed at the harmonic approach for the lowest energy ionic and neutral Au₃₂ isomers showing that at lowest temperatures the most stable specie correspond to the anionic specie.

Keywords: AU32 CLUSTERS; GROUP THEORY; PBE; VIBRATIONAL ANALYSIS

Document Type: Short communication

DOI: http://dx.doi.org/10.1166/jctn.2009.1238

Publication date: 2009-07-01

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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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