Microscopic theory of atomic properties of the surfaces of anharmonic crystals Singular faces of fullerite C60

Using the correlative method of unsymmetrized self-consistent field we have investigated the structural, dynamical and thermodynamic properties of the singular surfaces of the fee modification of fullerite C60. Some general characteristics of the method are discussed. The intermolecular potential of Girifalco has been used. We have calculated the lattice relaxation and variances of the molecular positions near faces, the surface Helmholtz free energies and tensions. The lattice relaxation near the (011) face has an oscillatory character. For all singular faces the surface tensions are negative.

Authors
Zubov V.I. 1, 2 , Tretiakov N.P. 1, 2 , Rabelo J.N.T.1
Journal
Applied Surface Science
Publisher
Elsevier
Language
English
Pages
436-440
Status
Published
Link
External link
DOI
10.1016/0169-4332(95)00272-3
Volume
92
Year
1996
Organizations
  • 1 Department of Physics, Federal University of Goias, P.O. 131, 74001-970, Goiânia, Goias, Brazil
  • 2 Department of Theoretical Physics, Peoples' Friendship University, Moscow, Russian Federation
Keywords
Calculations; Chemical modification; Correlation methods; Crystal atomic structure; Crystal lattices; Free energy; Microscopic examination; Molecular structure; Relaxation processes; Surface properties; Surface tension; Thermodynamic properties; Anharmonic crystals; Helmholtz free energy; Intermolecular potential; Lattice relaxation; Fullerenes
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/860/
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