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Theoretical investigation of the oxygen bond dissociation energies in graphene oxide
(
Institute of Electrical and Electronics Engineers Inc.
, 2016 , Conference Paper)
The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ...
Tailoring optical absorption in silicon nanostructures from UV to visible light: A TDDFT study
(
Elsevier Ltd
, 2016 , Article)
The utilization of silicon nanostructures, from quantum dots to nanowires, for photovoltaic applications depends on understanding the effect of their physical structure on their optical absorption properties. In this work, ...