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Volumn 106, Issue 49, 2002, Pages 12727-12736

Sulfur-gold orbital interactions which determine the structure of alkanethiolate/Au(111) self-assembled monolayer systems

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHEMICAL BONDS; GOLD; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS;

EID: 0037069851     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020993i     Document Type: Article
Times cited : (142)

References (90)
  • 5
  • 74
    • 4243553426 scopus 로고
    • (a) Becke, A.D. Phys. Rev. A 1988, 38, 3098; J. Chem. Phys. 1993, 98, 5643.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 75
    • 4243553426 scopus 로고
    • (a) Becke, A.D. Phys. Rev. A 1988, 38, 3098; J. Chem. Phys. 1993, 98, 5643.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5643
  • 82
    • 0012118207 scopus 로고    scopus 로고
    • note
    • Other orbital effects, e.g., polarization, are also included in the coefficients.
  • 88
    • 0012198512 scopus 로고    scopus 로고
    • note
    • Hereafter, the prime denotes the transformed orbitals and the quantifies defined for those orbitals.
  • 89
    • 0012190707 scopus 로고    scopus 로고
    • note
    • 3 in each type of interaction, but the defect in the third layer has been shown to have little influence on the results of present analysis. This method can be extended in a straightforward manner to the interactions between closed-shells and open-shells and between two open-shells by carrying out the orbital transformations on the α spin part and on the β spin part, separately.
  • 90
    • 0012156819 scopus 로고    scopus 로고
    • note
    • The participation of the 5d AOs into the interaction orbitals of the Au surface is small, the square of coefficient being calculated to be less than 1/10 of that of the 6s AOs at the reaction centers.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.