Theoretical study of the adsorption of H on Si n clusters, (n=3-10).
Publication
, Journal Article
Tiznado, W; Oña, OB; Bazterra, VE; Caputo, MC; Facelli, JC; Ferraro, MB; Fuentealba, P
Published in: J Chem Phys
December 1, 2005
A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable SinH (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered.
Duke Scholars
Published In
J Chem Phys
DOI
ISSN
0021-9606
Publication Date
December 1, 2005
Volume
123
Issue
21
Start / End Page
214302
Location
United States
Related Subject Headings
- Silicon
- Models, Theoretical
- Hydrogen
- Chemical Physics
- Binding Sites
- Algorithms
- Adsorption
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Tiznado, W., Oña, O. B., Bazterra, V. E., Caputo, M. C., Facelli, J. C., Ferraro, M. B., & Fuentealba, P. (2005). Theoretical study of the adsorption of H on Si n clusters, (n=3-10). J Chem Phys, 123(21), 214302. https://doi.org/10.1063/1.2128675
Tiznado, William, Ofelia B. Oña, Víctor E. Bazterra, María C. Caputo, Julio C. Facelli, Marta B. Ferraro, and Patricio Fuentealba. “Theoretical study of the adsorption of H on Si n clusters, (n=3-10).” J Chem Phys 123, no. 21 (December 1, 2005): 214302. https://doi.org/10.1063/1.2128675.
Tiznado W, Oña OB, Bazterra VE, Caputo MC, Facelli JC, Ferraro MB, et al. Theoretical study of the adsorption of H on Si n clusters, (n=3-10). J Chem Phys. 2005 Dec 1;123(21):214302.
Tiznado, William, et al. “Theoretical study of the adsorption of H on Si n clusters, (n=3-10).” J Chem Phys, vol. 123, no. 21, Dec. 2005, p. 214302. Pubmed, doi:10.1063/1.2128675.
Tiznado W, Oña OB, Bazterra VE, Caputo MC, Facelli JC, Ferraro MB, Fuentealba P. Theoretical study of the adsorption of H on Si n clusters, (n=3-10). J Chem Phys. 2005 Dec 1;123(21):214302.
Published In
J Chem Phys
DOI
ISSN
0021-9606
Publication Date
December 1, 2005
Volume
123
Issue
21
Start / End Page
214302
Location
United States
Related Subject Headings
- Silicon
- Models, Theoretical
- Hydrogen
- Chemical Physics
- Binding Sites
- Algorithms
- Adsorption
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences