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• W1969138045 abstract "The structure and electronic properties of ${mathrm{Au}}_{n}$ and ${mathrm{Au}}_{n}mathrm{S}$ $(n=2--10)$ clusters has been demonstrated using an ab initio ultralsoft pseudopotential strategy. The geometry optimization of different isomeric structures was performed under the framework of the spin-polarized density functional theory using the generalized gradient approximation for the exchange correlation energy. The comparison of the ground state geometries between ${mathrm{Au}}_{n}$ and ${mathrm{Au}}_{n}mathrm{S}$ clusters revealed that while free ${mathrm{Au}}_{n}$ clusters favor planar configuration, the ${mathrm{Au}}_{n}mathrm{S}$ clusters adopt three-dimensional structures starting from $n=6$ onwards. Up to $n=5$, the ${mathrm{Au}}_{n}mathrm{S}$ clusters show similar structural conformations as ${mathrm{Au}}_{n+1}$ clusters by replacing Au atoms with S. The relative stability of ${mathrm{Au}}_{n}$ clusters calculated based on binding energies, atom attachment energy, and a second order difference in energy shows oscillations due to the odd-even electron pairing effect, which differs in the presence of the S atom. In contrast to this, the energy gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO) shows strong oscillations for both ${mathrm{Au}}_{n}$ and ${mathrm{Au}}_{n}mathrm{S}$ clusters reflecting the contribution of the Au atomic orbitals to construct the HOMO and LUMO energy levels. Finally, the higher stability of ${mathrm{Au}}_{6}$ and ${mathrm{Au}}_{5}mathrm{S}$ clusters in spite of having even and odd number of electrons, respectively, suggests the dominance of geometrical stability over the electronic shell closure effect." @default.
• W1969138045 created "2016-06-24" @default.
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• W1969138045 date "2006-04-25" @default.
• W1969138045 modified "2023-10-09" @default.
• W1969138045 title "Structural and electronic properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi>Au</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mo>(</mml:mo><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>–</mml:mo><mml:mn>10</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>clusters and their interactions with single S atoms:<i>Ab …" @default.
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• W1969138045 doi "https://doi.org/10.1103/physrevb.73.155427" @default.
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