Quantum-chemical study of phosphorus effect on properties of small silicon clusters
Author
Source
Issue
Vol. 4, Issue 2 (30 Jun. 2009), pp.143-154, 12 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2009-06-30
Country of Publication
Jordan
No. of Pages
12
Main Subjects
Topics
Abstract EN
This study has investigated phosphorus effect on the properties of small silicon clusters through the determination of optimized molecular structures, fragmentation energies, dissociation energies, energy gaps between the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals, and formation energies of the pure clusters SiN and doped clusters with a single phosphorus atom SiN-1P (N ≤ 13) by means of hybrid density functional theory (DFT = B3LYP) method.
The basis sets used in this work split-valence with double-ζ plus polarization quality with additional diffuse functions, denoted [6-31 + + G (3d)].
Especially stable structures for Si6 and Si10 coincide with observed abundances in the experimental mass spectra and this result is similar to the corresponding result of other quantum-chemical studies.
It is also found that the doping with phosphorus lead to a considerable decrease in the energy gap between the highest occupied molecular orbital (HOMO) level and lowest unoccupied molecular orbital (LUMO) level and to a strongly changes in the optical properties.
These results are also in agreement with the results of PL measurements.
American Psychological Association (APA)
Kodlaa, Adnan. 2009. Quantum-chemical study of phosphorus effect on properties of small silicon clusters. Jordan Journal of Chemistry،Vol. 4, no. 2, pp.143-154.
https://search.emarefa.net/detail/BIM-266472
Modern Language Association (MLA)
Kodlaa, Adnan. Quantum-chemical study of phosphorus effect on properties of small silicon clusters. Jordan Journal of Chemistry Vol. 4, no. 2 (Jun. 2009), pp.143-154.
https://search.emarefa.net/detail/BIM-266472
American Medical Association (AMA)
Kodlaa, Adnan. Quantum-chemical study of phosphorus effect on properties of small silicon clusters. Jordan Journal of Chemistry. 2009. Vol. 4, no. 2, pp.143-154.
https://search.emarefa.net/detail/BIM-266472
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 154
Record ID
BIM-266472