Linked Life Data

17447735

Source:http://linkedlifedata.com/resource/pubmed/id/17447735

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
20
pubmed:dateCreated
2007-5-17
pubmed:abstractText
The structures, binding energies, and electronic properties for Al7X, Al7X-, Al13X-, Al13X2-, and Al13X12- (X = F, Cl, Br) were studied at the B3LYP/6-311+G(2d,p) level. Among the systems studied, Al7 and Al13 clusters in Al7X and Al13X- reveal alkali-like and halogen-like superatom characters, respectively. Al7 can bind with one halogen atom to form a salt-like compound as Al7+delta-X-delta. Al13- can combine with one halogen atom to form a diatomic halogen anion Al13X-. However, when adding more halogens, the superatom structure would be destroyed, resulting in low-symmetry compounds with the center Al atom moving toward the cluster surface. The structures of Al13X1,2,12- (X = F, Cl, Br) are similar to those of X = I; however, their binding energies and electron structures are much different. In addition, the analyses of the calculated NBO charges show that Cl and Br have similar properties, but much different from F, when interacting with the Al clusters. The Al-Cl and Al-Br bonds have more covalent character in Al7X and Al13X2,12-, in contrast to the corresponding Al-F bond, which has prominent ionic character.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
May
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
24
pubmed:volume
111
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4378-83
pubmed:year
2007
pubmed:articleTitle
Structures and electronic properties of Al7x0,- and Al13 X1,2,12- clusters with X=F, Cl, and Br.
pubmed:affiliation
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, People's Republic of China.
pubmed:publicationType
Journal Article