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Volumn 100, Issue 9, 1996, Pages 3732-3744

Structure of the ice nanocrystal surface from simulated versus experimental spectra of adsorbed CF4

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EID: 33748504782     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952193w     Document Type: Article
Times cited : (81)

References (63)
  • 5
    • 0004475429 scopus 로고
    • Hartquist, W. T., Ed.; Cambridge University: Cambridge
    • (e) Buch, V. In Molecular Astrophysics; Hartquist, W. T., Ed.; Cambridge University: Cambridge, 1990.
    • (1990) Molecular Astrophysics
    • Buch, V.1
  • 9
    • 0003906879 scopus 로고
    • Maeno, N., Hondoh, T., Eds.; Hokkaido University: Sapporo
    • (d) Devlin, J. P. In Physics and Chemistry of Ice; Maeno, N., Hondoh, T., Eds.; Hokkaido University: Sapporo, 1992.
    • (1992) Physics and Chemistry of Ice
    • Devlin, J.P.1
  • 20
    • 36449007256 scopus 로고
    • Buch, V. J. Chem. Phys. 1992, 96, 3814. In the present GCMC simulations, the amorphous cluster temperature was adjusted by MD to 83 K.
    • (1992) J. Chem. Phys. , vol.96 , pp. 3814
    • Buch, V.1
  • 35
    • 36449000886 scopus 로고
    • Recent studies of effects of dipole-dipole coupling on infrared spectra of crystalline and amorphous thin films include: (e) Ovchinnikov, M. A.; Wight, C. A. J. Chem. Phys. 1994, 100, 972.
    • (1994) J. Chem. Phys. , vol.100 , pp. 972
    • Ovchinnikov, M.A.1    Wight, C.A.2
  • 38
    • 33748495041 scopus 로고    scopus 로고
    • note
    • It should be emphasized that the transition from the "crystalline" pattern seen in Figure 5a to the "broad TO/narrow LO" pattern seen in Figure 5b is due predominantly to the lateral disorder. If the width of the vertical distribution for the crystalline cubic structure is increased to 2.5 Å, there is some broadening in TO, and the maximum intensities of the TO and the LO peaks become equal; however, the resulting TO line width is ∼3 times smaller than that in the solid spectrum in Figure 5b.
  • 55
    • 33748484613 scopus 로고    scopus 로고
    • note
    • Moreover, the only source of line broadening included in the calculations is the dipole-dipole coupling, while in reality an additional broadening contribution is probably present due to a distribution of local adsorbate environments. The latter contribution should be particularly significant at low pressures at which the mean interadsorbate interaction is reduced and the mean gas-surface interaction increased.
  • 56
    • 0000008951 scopus 로고
    • Water molecule rings as favorable binding sites for adsorbate have been noted in the past in MD simulations of HCl and ClOH sticking on the (0001) surface of hexagonal ice by: Kroes, G. J.; Clary, D. C. J. Phys. Chem. 1992, 96, 7079.
    • (1992) J. Phys. Chem. , vol.96 , pp. 7079
    • Kroes, G.J.1    Clary, D.C.2
  • 57
    • 85087580474 scopus 로고    scopus 로고
    • note
    • 4) = 5.75 Å. These cutoffs were extracted as the end points of the nearest-neighbor peaks in the respective radial distribution functions.
  • 59
    • 0010935368 scopus 로고
    • Nature 1986, 319, 298.
    • (1986) Nature , vol.319 , pp. 298


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