Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals

Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids...

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Bibliographic Details
Main Authors: Mudar Ahmed Abdulsattar, Mohammed T. Hussein, Hadeel Ali Hameed
Format: Article
Language:English
Published: AIP Publishing LLC 2014-12-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4904031