Surface relaxation in CdSe nanocrystals

Journal Article · Tue Jun 01 04:00:00 EDT 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.479037· OSTI ID:341365

Leung, K; Whaley, K B ^[1]

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1. Department of Chemistry, University of California at Berkeley, Berkeley, California 94720 (United States)

Total energy minimization is applied to semiempirical tight-binding CdSe nanocrystal models with diameter up to 31 {Angstrom}. The crystallites have wurtzite lattice structure and ligand-terminated surfaces. It is found that the qualitative features of the surface relaxation in nanocrystals and at bulk surfaces are similar. When surface relaxation is incorporated, the onsets of absorption are determined by interior-to-interior transitions with little contribution from surface-localized states. The fine structure and exchange splittings derived from these clusters are in good agreement with experimental measurements. The effects of ligand parametrization, surface atom composition, and the contribution of surface states to the exciton fine structure are analyzed. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 341365
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CADMIUM COMPOUNDS
CADMIUM SELENIDES
CRYSTALS
OPTICAL PROPERTIES
RELAXATION
SURFACE PROPERTIES