First-principles modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe: A model system for studying the anisotropic growth of CdSe nanocrystals

Journal of Physical Chemistry B

Volumn 109, Issue 13, 2005, Pages 6183-6192

  Manna, Liberato ^a,b   Wang, Lin Wang ^b   Cingolani, Roberto ^a   Alivisatos, A Paul ^c  

^a INFM   (Italy)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC GROWTH; FIRST PRINCIPLES MODELING; NANOCRYSTALS; STABILIZERS;

BINDING ENERGY; COLLOIDS; COMPUTATIONAL METHODS; CRYSTAL GROWTH; GIBBS FREE ENERGY; INTERFACIAL ENERGY; NANOSTRUCTURED MATERIALS; PASSIVATION; SURFACE ACTIVE AGENTS;

CADMIUM COMPOUNDS;

EID: 17044393555     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0445573     Document Type: Article

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42. Also, the surface energy of a given facet is not directly proportional to the number of dangling bonds exposed. For instance, σ(0001̄Cd) ≠ 3σ(0001̄Cd). For the 0001̄Cd and the 0001Se facets, the three dangling bonds of each surface atom are not pointing perpendicular to the surface and a certain degree of delocalization it possible for the electrons contained in them, with a consequent lowering of the surface energy for these facets. This is more evident for the case of Cd dangling bonds. For Se dangling bonds, no much delocalization can occur, since they are almost filled up.
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