Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study
The electronic, structural and vibrational properties of gallium phosphide diamondoids and nanocrystals were investigated using density functional theory at PBE/6-31(d) level, which included polarization functions. The energy gap obeyed the quantum confinement size effect with shape fluctuations. Th...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
SAGE Publishing
2015-05-01
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| Series: | Nanomaterials and Nanotechnology |
| Subjects: | |
| Online Access: | http://www.intechopen.com/journals/nanomaterials_and_nanotechnology/electronic-structural-and-vibrational-properties-of-gap-diamondoids-and-nanocrystals-a-density-funct |