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A planar symmetry of charge density is obtained when charges are uniformly spread over a large flat surface. In planar symmetry, all points in a plane parallel to the plane of charge are identical with respect to the charges. Suppose the plane of the charge distribution is the xy-plane, and the electric field at a space point P with coordinates (x, y, z) is to be determined. Since the charge density is the same at all (x, y) - coordinates in the z = 0 plane, by symmetry, the electric field at P...
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Measurement of Coherence Decay in GaMnAs Using Femtosecond Four-wave Mixing
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Published on: December 3, 2013

Optical properties of (GaAs)n clusters (n = 2-16).

G L Gutsev1, R H O'Neal, B C Saha

  • 1Department of Physics, Florida A&M University, Tallahassee, Florida 32307, USA. gennady.gutsev@famu.edu

The Journal of Physical Chemistry. A
|October 7, 2008
PubMed
Summary

The electronic structures of gallium arsenide (GaAs) clusters reveal distinct triplet and singlet geometries. The highest-occupied to lowest-unoccupied molecular orbital gap reliably estimates the singlet-triplet energy gap for growing clusters.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Understanding the electronic and geometrical properties of semiconductor clusters is crucial for materials design.
  • Gallium arsenide (GaAs) clusters exhibit unique electronic behaviors influenced by size and spin states.

Purpose of the Study:

  • To investigate the lowest triplet states' electronic and geometrical structures in (GaAs)n clusters (n=2-16).
  • To compare singlet and triplet state geometries and analyze their topological differences.
  • To evaluate the reliability of the highest-occupied molecular orbital-lowest-unoccupied molecular orbital (HOMO-LUMO) gap as an estimate for the singlet-triplet energy gap.

Main Methods:

  • Utilized density functional theory with generalized gradient approximation (DFT-GGA) to model cluster structures.
  • Employed time-dependent density functional theory (TD-DFT) to compute excitation energies and oscillator strengths.
  • Analyzed geometrical differences, topological variations, and symmetry reductions (Jahn-Teller distortions).

Main Results:

  • Triplet-state geometries differ significantly from singlet-state geometries, with topological variations observed for most cluster sizes.
  • Jahn-Teller distortions lead to reduced symmetry in triplet states for specific cluster sizes (n=9, 12, 15, 16).
  • Singlet states are the ground states for all clusters except GaAs.
  • Excitation energies and oscillator strengths were calculated for singlet excitations.
  • The HOMO-LUMO gap, vertical gap, and adiabatic singlet-triplet gap show oscillations for small clusters but converge as cluster size increases.

Conclusions:

  • The study confirms significant structural and electronic differences between singlet and triplet states in (GaAs)n clusters.
  • The HOMO-LUMO gap serves as a reliable predictor for the adiabatic singlet-triplet gap in larger GaAs clusters.
  • Findings provide insights into the fundamental electronic properties of semiconductor nanoclusters.