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Volumn 105, Issue 51, 2001, Pages 12870-12878

Structure of alkanethiolate monolayers on Cu(100): Self-assembly on the four-fold-symmetry surface

Author keywords

[No Author keywords available]

Indexed keywords

X-RAY ABSORPTION FINE STRUCTURE (XAFS) SPECTROSCOPY;

EID: 0035961062     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp015517r     Document Type: Article
Times cited : (44)

References (58)
  • 39
    • 0011366355 scopus 로고    scopus 로고
    • note
    • 26, 27.
  • 45
    • 0011377986 scopus 로고
    • Consultants Bureau: New York
    • Kitaigoroskii, A.K. Organic Chemistry Crystallography; Consultants Bureau: New York, 1961; Ungar, G. J. Chem. Phys. 1983, 87, 689; Sirota, E.B.; King, H.E., Jr.; Singer, D.M.; Shao, H. ibid. 1993, 98, 5809.
    • (1961) Organic Chemistry Crystallography
    • Kitaigoroskii, A.K.1
  • 46
    • 33845552394 scopus 로고
    • Kitaigoroskii, A.K. Organic Chemistry Crystallography; Consultants Bureau: New York, 1961; Ungar, G. J. Chem. Phys. 1983, 87, 689; Sirota, E.B.; King, H.E., Jr.; Singer, D.M.; Shao, H. ibid. 1993, 98, 5809.
    • (1983) Chem. Phys. , vol.87 , pp. 689
    • Ungar, G.J.1
  • 47
    • 36449001918 scopus 로고
    • Kitaigoroskii, A.K. Organic Chemistry Crystallography; Consultants Bureau: New York, 1961; Ungar, G. J. Chem. Phys. 1983, 87, 689; Sirota, E.B.; King, H.E., Jr.; Singer, D.M.; Shao, H. ibid. 1993, 98, 5809.
    • (1993) Chem. Phys. , vol.98 , pp. 5809
    • Sirota, E.B.1    King H.E., Jr.2    Singer, D.M.3    Shao, H.4
  • 48
    • 0011366435 scopus 로고    scopus 로고
    • note
    • The force field COMPASS has been developed by a hybrid approach consisting of ab initio and empirical method based on the ab initio force field CFF93 (M.J. Hwang, T.P. Stockfish, and A.T. Hagler, J. Am. Chem. Soc. 1994, 116, 2515). The most improved point for the COMPASS force field is that van der Waals parameters between nonbonding atoms were optimized using molecular dynamics (MD) simulations of condensed phase to reproduce the experimental data of cohesive energy and equilibrium density. By this force field the molecular structure and the crystal cell parameters of n-hexane were well reproduced within deviations of approximately 1% and 3%, respectively. H. Sun, J. Phys. Chem. B 1998, 102, 7338.
  • 49
    • 0011322261 scopus 로고    scopus 로고
    • note
    • In this geometry optimization, the molecule-substrate interactions are not taken into account. Therefore, the Cu(100) substrate plays a role of just a template for the c(2 × 6)-S structure in the calculation. Although the alkyl-copper interactions are negligible for the standing-up molecular orientation, potential for Cu-S-C angle obviously tends to force the S-C bond to stand up. Since this potential is not considered in the calculation, the resultant tilt angle (37°) should be considered as the maximum.


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