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Volumn 307, Issue 5707, 2005, Pages 231-235

Al cluster superatoms as halogens in polyhalides and as alkaline earths in iodide salts

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; IODINE;

EID: 12244274369     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1105820     Document Type: Article
Times cited : (419)

References (42)
  • 29
    • 12244290141 scopus 로고    scopus 로고
    • note
    • 2 reaction could be assessed via oxygen etching. In either configuration, product and reactant clusters were sampled through a 1-mm orifice and analyzed via quadrupole mass spectrometry.
  • 30
    • 12244250587 scopus 로고    scopus 로고
    • note
    • The calculations were carried out by using a first-principles molecular orbital approach within a density functional framework. Here, the molecular orbitals are expressed as a linear combination of atomic orbitals formed via a combination of Gaussian functions centered at the atomic sites. The exchange correlation contributions are included within a gradient-corrected density functional formalism. The actual calculations were carried out with the use of the Naval Research Laboratory Molecular Orbital Library (NRLMOL) developed by Pederson and co-workers (fig. S1) (32). Here, the hamiltonian matrix elements are evaluated by numerical integration over a mesh of points. The basis set for Al had 6s, 5p, and 3g Gaussians; those for I had 8s, 7p, and 5d Gaussians. The basis sets were supplemented with a d-Gaussian. For details of the codes and the basis sets, the reader is referred to earlier papers.
  • 42
    • 12244274174 scopus 로고    scopus 로고
    • note
    • 13-based clusters. We also thank M. L. Kimble for contributions to the experimental work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.