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First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe: A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals
Open accessAbstract
Equilibrium geometries, surface energies, and surfactant binding energies are calculated for selected bulk facets of wurtzite CdSe with a first-principles approach. Passivation of the surface Cd atoms with alkyl phosphonic acids or amines lowers the surface energy of all facets, except for the polar 000 facet. On the nonpolar facets, the most stable configuration corresponds to full coverage of surface Cd atoms with surfactants, while on the polar 0001 facet it corresponds only to a partial coverage. In addition, the passivated surface energies of the nonpolar facets are in general lower than the passivated polar 0001 facet. Therefore, the polar facets are less stable and less efficiently passivated than the nonpolar facets, and this can rationalize the observed anisotropic growth mechanism of wurtzite nanocrystals in the presence of suitable surfactants.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Shape control of CdSe nanocrystals
Peng, X., Manna, L., Yang, W., Wickham, J., Scher, E., Kadavanich, A., & Alivisatos, A. P. (2000) · Nature · doi:10.1038/35003535 · Cited by 4,487
Self-citation
Cited by
Colloidal nanocrystal synthesis and the organic–inorganic interface
Yin, Y., & Alivisatos, A. P. (2005) · Nature · doi:10.1038/nature04165 · Cited by 3,273
Self-citationSelective Facet Reactivity during Cation Exchange in Cadmium Sulfide Nanorods
Sadtler, B., Demchenko, D. O., Zheng, H., Hughes, S. M., Merkle, M. G., Dahmen, U., Wang, L.-W., & Alivisatos, A. P. (2009) · Journal of the American Chemical Society · doi:10.1021/ja809854q · Cited by 406
Self-citationThe Many “Facets” of Halide Ions in the Chemistry of Colloidal Inorganic Nanocrystals
Ghosh, S., & Manna, L. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00158 · Cited by 325
Self-citationBinding of Phosphonic Acids to CdSe Quantum Dots: A Solution NMR Study
Gomes, R., Hassinen, A., Szczygiel, A., Zhao, Q., Vantomme, A., Martins, J. C., & Hens, Z. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz1016729 · Cited by 306
Metadata
- Authors
- Manna, L., Wang, Cingolani, R., & Alivisatos, A. P.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-03-15
- Volume
- 109
- Issue
- 13
- Pages
- 6183-6192
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1979269886
- Cited by
- 304
- References
- 2
- FWCI
- 11.29
- Type
- journal article
- Language
- en
- Open access
- green
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- Manna, L., Wang, Cingolani, R., & Alivisatos, A. P. (2005). First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe: A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp0445573
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