Document Detail

Al(6)H(18): A baby crystal of γ-AlH(3).
MedLine Citation:
PMID:  23039595     Owner:  NLM     Status:  Publisher    
Using global-minima search methods based on the density functional theory calculations of (AlH(3))(n) (n = 1-8) clusters, we show that the growth pattern of alanes for n ≥ 4 is dominated by structures containing hexa-coordinated Al atoms. This is in contrast to the earlier studies where either linear or ring structures of AlH(3) were predicted to be the preferred structures in which the Al atoms can have a maximum of five-fold coordination. Our calculations also reveal that the Al(6)H(18) cluster, with its hexa-coordination of the Al atoms, resembles the unit-cell of γ-AlH(3), thus Al(6)H(18) is designated as the "baby crystal." The fragmentation energies of the (AlH(3))(n) (n = 2-8) along with the dimerization energies for even n clusters indicate an enhanced stability of the Al(6)H(18) cluster. Both covalent (hybridization) and ionic (charge) contribution to the bonding are the driving factors in stabilizing the isomers containing hexa-coordinated Al atoms.
B Kiran; Anil K Kandalam; Jing Xu; Y H Ding; M Sierka; K H Bowen; H Schnöckel
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Publication Detail:
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  134303     Citation Subset:  -    
Department of Chemistry, McNeese State University, Lake Charles, Louisiana 70609, USA.
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