Comparative Study of Theoretical Partial Charges of Pristine and Doped GaAs Clusters Ga sub(3)As sub(3), Ga sub(7)As sub(7), AlGa sub(2)As sub(3), and Al sub(2)Ga sub(5)As sub(7)

The stable structure of (GaAs) sub(3) and (GaAs) sub(7) has been found by the first principle calculation previously. Here we use ultra-soft pseudo potentials with plane wave methods within the framework of the density functional approach to investigate the partial charge density and bonding mechani...

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Bibliographic Details
Published in:Journal of cluster science 2016-03, Vol.27 (2), p.551-561
Main Authors: Syum, Zeru, Woldeghebriel, Hagos
Format: Article
Language:English
Subjects:
Charge density
Clusters
Energy levels
Fermi level
Fermi surfaces
Mathematical analysis
Molecular orbitals
Plane waves
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Summary:The stable structure of (GaAs) sub(3) and (GaAs) sub(7) has been found by the first principle calculation previously. Here we use ultra-soft pseudo potentials with plane wave methods within the framework of the density functional approach to investigate the partial charge density and bonding mechanism of the pristine and doped clusters. We found that the electronic states at the vicinity of the Fermi level come mainly from p states with very small contributions from s states. Study of the orbital charge density of the doped clusters reveals that conduction is possible through molecular orbitals other than the lowest unoccupied molecular orbital level. The pristine cluster and doped clusters have Fermi level below the midgap, that is near to the HOMO level but slight difference has been observed and there is a band shift in energy levels of the doped clusters towards the higher energy level.
ISSN:1040-7278
1572-8862
DOI:10.1007/s10876-015-0951-1