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Volumn 110, Issue 46, 2006, Pages 23197-23203

Electronic and structural shell closure in AgCu and AuCu nanoclusters

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; GLOBAL OPTIMIZATION; GOLD ALLOYS; OPTICAL PROPERTIES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILVER ALLOYS;

EID: 85013927067     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064593x     Document Type: Article
Times cited : (85)

References (65)
  • 49
    • 85013893451 scopus 로고    scopus 로고
    • ELP and PEW are especially suited for exploring potential energy surfaces exhibiting structurally different basins of attraction and require the use of an order parameter. As order parameter we have chosen the number of heterogeneous AgCu nearest-neighbor bonds to differentiate the various structural families
    • ELP and PEW are especially suited for exploring potential energy surfaces exhibiting structurally different basins of attraction and require the use of an order parameter. As order parameter we have chosen the number of heterogeneous AgCu nearest-neighbor bonds to differentiate the various structural families.
  • 50
    • 85013905478 scopus 로고    scopus 로고
    • Aprà, E. et al. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA, USA, 2005
    • Aprà, E. et al. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA, USA, 2005.
  • 52
    • 23244460838 scopus 로고    scopus 로고
    • Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; C. Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
    • Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; C. Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
  • 56
    • 85013957110 scopus 로고    scopus 로고
    • ftp://ftp.chemie.uni-karlsruhe.de/pub/basen.
  • 58
    • 85013898018 scopus 로고    scopus 로고
    • Courtesy of Dr. Florian Weigend, Karlsruhe, Germany
    • Courtesy of Dr. Florian Weigend, Karlsruhe, Germany.
  • 63
    • 85013943937 scopus 로고    scopus 로고
    • We chose A, 10.9 eV and r0, 5.6 Å, such that the Extended Hückel DOS around the Fermi level optimally matches the DFT DOS
    • 0 = 5.6 Å, such that the Extended Hückel DOS around the Fermi level optimally matches the DFT DOS.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.