MICROSCOPIC THEORY OF ATOMIC PROPERTIES OF THE SURFACES OF ANHARMONICCRYSTALS - SINGULAR FACES OF FULLERITE C-60

Authors
ZUBOV VI TRETIAKOV NP RABELO JNT
Citation
Vi. Zubov et al., MICROSCOPIC THEORY OF ATOMIC PROPERTIES OF THE SURFACES OF ANHARMONICCRYSTALS - SINGULAR FACES OF FULLERITE C-60, Applied surface science, 92, 1996, pp. 436-440
Citations number
22
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical","Materials Science, Coatings & Films
Journal title
Applied surface science → ACNP
ISSN journal
01694332
Volume
92
Year of publication
1996
Pages
436 - 440
Database
ISI
SICI code
0169-4332(1996)92:<436:MTOAPO>2.0.ZU;2-9
Abstract
Using the correlative method of unsymmetrized self-consistent field we have investigated the structural, dynamical and thermodynamic propert ies of the singular surfaces of the fee modification of fullerite C-60 . Some general characteristics of the method are discussed. The interm olecular 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 relaxa tion near the (011) face has an oscillatory character. For all singula r faces the surface tensions are negative.