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.

Авторы
Zubov V.I. 1, 2 , Tretiakov N.P. 1, 2 , Rabelo J.N.T.1
Редакторы
-
Издательство
Elsevier
Номер выпуска
-
Язык
Английский
Страницы
436-440
Статус
Опубликовано
Подразделение
-
Номер
-
Том
92
Год
1996
Организации
  • 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
Ключевые слова
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
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/860/