Density functional theory study of ligand binding on CdSe (0001), (0001) and (1120) single crystal relaxed and reconstructed surfaces: Implications for nanocrystalline growth
Article Abstract:
Density functional theory calculations were used to study the binding of organic liquids on the relaxed nonpolar (1120) and polar Se terminated (0001) surfaces and the relaxed and vacancy and adatom reconstructed Cd terminated (0001) surface. Results indicate that binding of the ligands is preferred in the electron-poor 1-fold sites on all surfaces with secondary coordination of the acidic ligands through the hydroxyl hydrogen to the electron rich surface sites.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Electric-field-induced changes in absorption and emission spectra of CdS nanoparticle doped in a polymer film
Article Abstract:
Electric-field-induced changes in absorption and emission spectra of colloidal CdS nanoparticles ranging in size from 1.0 to 5.0 nm in diameter is measured by using electric field modulation spectroscopy. Results reveal that the emission intensity of CdS nanoparticles increases under the UV light irradiation in air and decreases in a vacuum condition and that fluorescence lifetime in the former case is longer than that in the latter.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Adsorption of mercaptobenzothiazole and similar molecules on cadmiumsulfide: A theoretical study
Article Abstract:
The structure of the adsorbate systems formed by mercaptobenzothiazole (MBT) and analogue molecules on the CdS(1010) surface is studied quantum-chemically using density functional theory. The role of the endocyclic nitrogen and the exocyclic sulfur as possible donor atoms is examined by means of known chelate models for the anions of the adsorptive molecules.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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