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|Title:||Optical gaps of free and embedded si nanoclusters: density functional theory calculations||Authors:||Hadjisavvas, George C.
Idrobo, Juan Carlos
Kelires, Pantelis C.
|Keywords:||Density functionals;Oxygen;Molecular orbitals||Category:||Nano-technology||Field:||Engineering and Technology||Issue Date:||2010||Publisher:||APS American Physical Society||Source:||Physical Review B - Condensed Matter and Materials Physics,2010, Volume 82, Issue 12,||Abstract:||The optical gaps of free and embedded Si nanoclusters are studied within the time-dependent local-density approximation. The effects of deformation, the bonding of individual O atoms on the surface, and coverage by SiO 2 layers on the highest occupied molecular orbital-lowest unoccupied molecular orbital and optical gaps are systematically compared. It is found that all three can have a significant impact. Oxygen bonded to the surface and deformation cause the greatest reduction in the gaps, particularly in combination.||URI:||http://ktisis.cut.ac.cy/handle/10488/7473||ISSN:||1098-0121||DOI:||10.1103/PhysRevB.82.125310||Rights:||© 2010 The American Physical Society||Type:||Article|
|Appears in Collections:||Άρθρα/Articles|
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