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Volumn 17, Issue 7, 2001, Pages 2172-2181

Molecular modeling of covalently attached alkyl monolayers on the hydrogen-terminated Si(111) surface

Author keywords

[No Author keywords available]

Indexed keywords

COVALENTLY ATTACHED ALKYL MONOLAYERS; MOLECULAR MODELING;

EID: 0035799452     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la001494g     Document Type: Article
Times cited : (158)

References (48)
  • 6
    • 0011377359 scopus 로고    scopus 로고
    • Joint Research Center of the European Commission: Ispra, Italy, 1998; pp 322-325
    • (a) Sieval, A.B.; Zuilhof, H.; Sudhölter, E.J.R.; Schuurmans, F.M.; Sinke, W.C. Proceedings of the 2nd World Conference on Photovoltaic Solar Energy Conversion, Vienna, 1998; Joint Research Center of the European Commission: Ispra, Italy, 1998; pp 322-325.
  • 27
  • 33
    • 0011369565 scopus 로고    scopus 로고
    • Adapted from ref 15
    • Adapted from ref 15.
  • 34
    • 84890244523 scopus 로고    scopus 로고
    • Molecular Simulations Inc., version 3.5, Sept or version 3.8
    • 2, Molecular Simulations Inc., version 3.5, Sept 1997 or version 3.8, 1998.
    • (1997) 2
  • 35
    • 0011292638 scopus 로고    scopus 로고
    • note
    • 2 program have in the text been put between quotation marks.
  • 36
    • 0011365151 scopus 로고    scopus 로고
    • note
    • -5 Å.
  • 43
    • 0011377362 scopus 로고    scopus 로고
    • note
    • 2.
  • 44
    • 0011369567 scopus 로고    scopus 로고
    • note
    • A surface with a substitution percentage of 53% is too difficult to investigate by molecular mechanics calculations, because of two major practical problems: (a) A box with a multiple of 100 surface sites is required, as both 53 and 47 are prime numbers. The number of both alkyl chains and hydrogen atoms on a surface has to be an integer, because it is not possible to put a fractional alkyl chain on the surface. Molecular mechanics calculations are capable of handling such large structures, although at the cost of increased computational demands. (b) The alkyl chains have to be covalently linked to the Si surface. There is no indication which of the many possible substitution patterns should be used for such a surface with 53% substitution of the Si-H groups. Thus, although such calculations are possible it is necessary to choose a different substitution percentage as an approximation for this theoretical value, to practically be able to construct the repeating boxes.
  • 45
    • 0011329399 scopus 로고    scopus 로고
    • note
    • 2 program, which contains an option to show the molecular volume of structures.
  • 47
    • 0011292640 scopus 로고    scopus 로고
    • note
    • ave for this surface. This larger surface would have n = 400, a situation that will give serious problems in handling, because of its size. Thus, the use of the 66.7%-substituted surfaces is still preferable.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.