Theoretical Study of Thermodynamic Properties of a Family of Fullerites from C36 to C96 in the Equilibrium with Their Vapors

On the basis of the correlative method of the unsymmetrized self-consistent field that yields the account of the strong anharmonicity of the lattice vibrations, it has been calculated the temperature dependence of saturated vapor pressure of higher and smaller fullerites, from C36 up to C96, and their thermodynamic properties along their sublimation curves. We have used the intermolecular potential of Girifalco with parameters recently calculated for these fullerenes. The calculations were accomplished up to the temperature of loss of stability (spinodal point) T s. We compare our results with available experimental data and with quantities calculated earlier for the magnitudes of the most widespread of the fullerites, the C60. The behavior of some characteristics is considered in their dependence on the number of atoms in the molecule. The saturated vapor pressures up to the spinodal points of the two-phase systems crystal-gas is approximated by the formula log Psat = A (BIT) - CT, where the last term is related to the anharmonicity of the lattice vibrations. The coefficient A practically has no dependence on the number of atoms in the molecule (varying only by 2.2%); B increases monotonically, while C decreases from C36 to C96 by approximately twice. The isothermal bulk modulus BT and the shear modulus C44 vanish at the spinodal points.

Авторы
Zubov V.I. 1, 2 , Zubov I.V. 1, 2 , Teixeira Rabelo J.N.
Редакторы
-
Издательство
-
Номер выпуска
38
Язык
Английский
Страницы
10458-10463
Статус
Опубликовано
Подразделение
-
DOI
-
Номер
-
Том
107
Год
2003
Организации
  • 1 Instituto de Física, Universidade Federal de Goiás, C.P. 131, 74001-970, Goiânia, GO, Brazil
  • 2 Russian Peoples' Friendship University, 117198, Moscow, Russian Federation
Ключевые слова
Anharmonicity; Crystal growth; Elastic moduli; Isotherms; Lattice vibrations; Molecular dynamics; Thermodynamic properties; Fullerenes
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/37/