| Probing the structural and electronic properties of aluminum-sulfur Al( n )S ( m ) (2 ≤ n + m ≤ 6) clusters and their oxides. | |
| | |
MedLine Citation:
|
PMID: 22872417 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
|
Using the first-principle density functional calculations, the equilibrium geometries and electronic properties of anionic and neutral aluminum-sulfur Al( n )S( m ) (2 ≤ n + m ≤ 6) clusters have been systematically investigated at B3PW91 level. The optimized results indicate that the lowest-energy structures of the anionic and neutral Al( n )S( m ) clusters prefer the low spin multiplicities (singlet or doublet) except the Al(2)‾, Al(2), S(2), Al(4) and Al(2)S(4) clusters. A significant odd-even oscillation of the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps for the Al( n )S( m )‾ clusters is observed. Electron detachment energies (both vertical and adiabatic) are discussed and compared with the photoelectron spectra observations. Furthermore, a good agreement between experimental and theoretical results gives confidence in the most stable clusters considered in the present study and validates the chosen computational method. In addition, the variation trend of chemical hardness is in keeping with that of HOMO-LUMO energy gaps for the Al( n )S( m ) clusters. Upon the interaction of oxygen with the stable AlS( m )‾ clusters, the dissociative chemisorptions are favorable in energy. The binding energy and Gibbs free energy change show completely opposite oscillating behaviors as the cluster size increases. |
| | |
Authors:
|
Ming-Min Zhong; Xiao-Yu Kuang; Zhen-Hua Wang; Peng Shao; Li-Ping Ding |
Related Documents
:
|
22401427 - Open-system kohn-sham density functional theory. 23530267 - Easy-axis ferromagnetic chain on a metallic surface. 22928587 - Self-assembly and photopolymerization of sub-2 nm one-dimensional organic nanostructure... 22510587 - Gw quasiparticle bandgaps of anatase tio(2) starting from dft + u. 12553837 - Electrodeposition of au-cd alloy nanostructures on au(111). 524397 - Micro-buffy coats of whole blood: a method for the electron microscopic study of mononu... |
Publication Detail:
|
Type: JOURNAL ARTICLE Date: 2012-8-8 |
Journal Detail:
|
Title: Journal of molecular modeling Volume: - ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2012 Aug |
Date Detail:
|
Created Date: 2012-8-8 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: - |
Other Details:
|
Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
|
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Hydrogen dissociation on diene-functionalized carbon nanotubes.
Next Document: Dielectric Analysis and Multi-cell Electrofusion of the Yeast Pichia pastoris for Electrophysiologic...