The structure and energetics of (GaAs)n, (GaAs)n(-), and (GaAs)n+ (n=2-15)

The Journal of Chemical Physics
G L GutsevC W Bauschlicher

Abstract

Electronic and geometrical structures of neutral, negatively, and positively charged (GaAs)n clusters are computed using density functional theory with generalized gradient approximation. All-electron computations are performed on (GaAs)2-(GaAs)9 while effective core potentials (ECPs) are used for (GaAs)9-(GaAs)15. Calibration calculations on GaAs and (GaAs)9 species support the use of the ECP for the larger clusters. The ground-state geometries of (GaAs)n(-) and/or (GaAs)n+ are different from the corresponding neutral ground-state geometry, except for n=7, 9, 12, 14, and 15, where the neutral and ions have similar structures. Beginning with n=6, all atoms are three coordinate, except for (GaAs)10+ and (GaAs)13+. For the larger species, there is a competition between fullerenes built from hexagons and rhombi and geometrical configurations where Ga-Ga and As-As bonds are formed, which results in the formation of pentagons. As expected, the static polarizability varies in the order of anion>neutral>cation, but the values are rather similar for all three charge states. The thermodynamic stability for the loss of GaAs is reported.

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Aug 4, 2006·The Journal of Physical Chemistry. a·G L GutsevC W Bauschlicher
Nov 30, 2006·The Journal of Chemical Physics·G L GutsevC W Bauschlicher
Apr 28, 2007·The Journal of Chemical Physics·George MaroulisClaude Pouchan

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Citations

Jun 21, 2016·The Journal of Physical Chemistry. a·Qi Liang LuJian Guo Wan
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·G L GutsevB R Ramachandran
Oct 7, 2008·The Journal of Physical Chemistry. a·G L GutsevC W Bauschlicher

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