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Volumn 107, Issue 43, 2003, Pages 11940-11950

Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTROSTATICS; GOLD; MOLECULAR DYNAMICS; SURFACE STRUCTURE;

EID: 0242609087     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034405s     Document Type: Article
Times cited : (29)

References (47)
  • 2
    • 0031849107 scopus 로고    scopus 로고
    • Proceedings of a Conference on Molecular Electronics: Science and Technology, December 14-18, 1997, Humacao, Puerto Rico 1998; Aviram, A.; Ratner, M.; Eds.; Ann. N.Y. Acad. Sci. 1998, 852.
    • (1998) Ann. N.Y. Acad. Sci. , vol.852
    • Aviram, A.1    Ratner, M.2
  • 29
    • 0242542882 scopus 로고    scopus 로고
    • Personal communications
    • Krstic, P. S.; Dean, D. J.; Wells, J. C. Personal communications. Currently, the density functionals used in ab initio calculations are the local density approximation (LDA) with Slater exchange and Vosko-Wilk-Nusair (VWN-V) correlation functionals. The two Gaussian basis sets are the 3-21G and 6-311G for C, S, and H in the BDT molecule, and the effective core potential (ECP) is used for the Au atom. (For the Au atoms with 79 electrons per atom, a frozen-core approximation represents all electrons except for those in the outmost orbitals. In the small basis set, the 68 core electrons are represented by ECP, and the remaining 11 active electrons are represented by 10 basis functions. Whereas in the large basis set the ECP potential represents 60 core electrons of Au, and the remaining 19 active electrons are represented by 44 functions). Further investigations using the PBEO functional (a hybrid, parameter-free approximation for exchange-correlation combining a generalized gradient functional (LDA-GGA)) will be published in a separate paper (ref 18). It is noted that in recent calculations Larsson et al. used the LDA-B3-LYP functional rather than the PBE functional for thiol molecular linkers on the Auu cluster.
    • Krstic, P.S.1    Dean, D.J.2    Wells, J.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.