Size dependences of the lattice parameter and thermal expansion coefficient of C60 fullerite nanoparticles

Using the statistical theory of structural, dynamic and thermodynamic properties of anharmonic crystals and small particles, we investigate size effects in C60fullerite nanoparticles with fcc lattice. The intermolecular potential derived by Girifalco is utilized. We have considered three highly symmetrical forms of particles: cubical, spherical and octahedral, and calculated size dependences of their mean lattice parameters a and thermal expansion coefficients α. Influences of the surface tension and of the lattice relaxation near surfaces have been taken into account. For all three forms of nanoparticles, both a and α increase with decreasing size; that is a consequence of the anharmonicity. This effect is appreciably enhanced when the temperature increases. We also note a dominant contribution of the lattice relaxation to the size dependences. © 1997 Acta Metallurgica Inc.

Authors
Zubov V.I. 1, 2 , Mamontov I.V. 2 , Teixeira Rabelo J.N.
Editors
-
Publisher
Elsevier Ltd
Number of issue
5
Language
English
Pages
595-603
Status
Published
Department
-
Number
-
Volume
8
Year
1997
Organizations
  • 1 Universidade Federal de Goiás, C.P. 131, 74001-970 Goiânia - Go, Brazil
  • 2 Peoples' Friendship University, 117419, Moscow, Russian Federation
Keywords
Computational methods; Grain size and shape; Lattice constants; Particle size analysis; Relaxation processes; Statistical methods; Surface tension; Thermal effects; Thermal expansion; Anharmonicity; Face centered cubic (FCC) lattice; Girifalco 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/766/