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Volumn 44, Issue 25, 2005, Pages 3932-3936

Phosphine-stabilized copper-antimony clusters: Syntheses, structures, and theoretical investigations of [Cu12(SbSiMe3) 6(PiPr3)6], [Cu40Sb 12(PMe3)20], and [Cu45Sb 16(PEt2Me)16]

Author keywords

Antimony; Cluster compounds; Copper; Density functional calculations; Molecular alloys

Indexed keywords

COMPOSITION; COPPER; CRYSTAL STRUCTURE; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS;

EID: 21244486794     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200500593     Document Type: Article
Times cited : (19)

References (45)
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    • i) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652. We used RECP (relativistic effective core potential) for Sb;
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    • The basis and the auxiliary basis sets were of TZVP quality (triple zeta valence with a set of polarization functions)-for Hydrogen we used a smaller but sufficient SV(P) basis-taken from the standard TURBOMOLE basis set file. a) A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571-2577;
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    • note
    • Band gaps of 0.6 eV were calculated using the BP86 functional, which usually underestimates the gap; 1.6 eV were obtained using the B3LYP functional.
  • 35
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    • Angew. Chem. Int. Ed. 2000, 39, 3929-3933.
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    • In addition to basis sets and RECPs specified in reference [9] and [10], we employed also a smaller core RECP-28; B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, J. Chem. Phys. 2000, 113, 2563-2569. The corresponding TZVP basis set has very recently been optimized and added to the TURBOMOLE basis set library.
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    • note
    • 3).
  • 39
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    • note
    • The LUMO also has t symmetry and is just 0.05 eV above the HOMO indicating a series of low-lying electronic states (within 0.1 eV).
  • 44
  • 45
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    • note
    • 2MeP were not located. Further details are given in the Experimental Section.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.