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Computational insights into structural and optical properties of P-containing and N-containing ligands capped CdSe clusters
- Source :
- Molecular Simulation. 45:1426-1431
- Publication Year :
- 2019
- Publisher :
- Informa UK Limited, 2019.
-
Abstract
- The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters (n = 3, 6, and 10) with P-containing (PH3, PH2...
- Subjects :
- 010304 chemical physics
Chemistry
Ligand
General Chemical Engineering
Binding energy
Energetics
Charge density
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Crystallography
Modeling and Simulation
0103 physical sciences
General Materials Science
Density functional theory
0210 nano-technology
Information Systems
Subjects
Details
- ISSN :
- 10290435 and 08927022
- Volume :
- 45
- Database :
- OpenAIRE
- Journal :
- Molecular Simulation
- Accession number :
- edsair.doi...........9ea9290e90520cb9f6f2a74ebbdccaf4
- Full Text :
- https://doi.org/10.1080/08927022.2019.1642473