Linked Life Data

20857984

Source:http://linkedlifedata.com/resource/pubmed/id/20857984

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
40
pubmed:dateCreated
2010-10-7
pubmed:abstractText
By use of density functional theory, a systemic theoretical study was conducted on the structural and electronic properties of ground-state silicon monoxide clusters ((SiO)(n), where n = 1-26). In our calculations, the most energetically favorable geometry for each cluster size was found to undergo a structural change from one dimension (linear) to three dimensions at cluster size n = 4, with the buckled structure as the favorable one. The sp(3) silicon containing structures are favorable for n = 5-13, and the Si-cored structures are energetically favorable at n = 14 and larger. Furthermore, for the lowest-energy structures obtained, the energy gaps between the highest occupied and lowest unoccupied molecular orbital, binding energies, ionization potentials, and electron affinities were calculated and analyzed to understand the evolutions in geometries and to identify any particularly stable species.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Oct
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
14
pubmed:volume
114
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
10769-74
pubmed:year
2010
pubmed:articleTitle
A density functional study of the structural and electronic properties of silicon monoxide clusters.
pubmed:affiliation
State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, P.O. Box 1131, Guangzhou 510640, China.
pubmed:publicationType
Journal Article