Structure and mass transport characteristics of the surface of gadolinium-doped ceria nanocrystals: Molecular dynamics study / Kovalenko M. A.,Kupryazhkin A. Ya // SURFACE SCIENCE. - 2013. - V. 618, l. . - P. 120-131.

ISSN/EISSN:

0039-6028 / 1879-2758

Type:

Article

Abstract:

Surface of CGO nanocrystals in a vacuum was investigated by MD method in a wide temperature range with five different potentials. Temperature dependences of distances between cations in near-surface layers in the direction along the surface and to the nanocrystal center were studied in detail. Surface area ratio S(100)/S(111) for equilibrium shape of truncated octahedron has maximum for nanocrystals of 6000-12,000 ions. Surface ion displacement was decomposed on the path along the surface and into the bulk of nanocrystal. The diffusion of surface ions in the entire temperature range has predominantly two-dimensional character, regardless of potentials and the dopant concentration X. Anion diffusion coefficients on the surface and in the bulk were compared, they coincide at T < 1200 K for X >= 0.05. For a system with X = 0.01 anion migration energies of 0.82 eV and 0.77 eV, and anti-Frenkel pair formation energies of 3.01 eV and 4.04 eV on the surface and in the bulk, respectively, were obtained. (C) 2013 Elsevier B.V. All rights reserved.

Author keywords:

Molecular dynamics; Cerium dioxide; Nanocrystal surface; Interatomic distance; Surface diffusion REDUCED CEO2 SURFACES; ELECTRONIC-STRUCTURE; TRANSITION; SIMULATION

DOI:

10.1016/j.susc.2013.09.003

Web of Science ID:

ISI:000326614500020

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1879-2758
Keywords-Plus	REDUCED CEO2 SURFACES; ELECTRONIC-STRUCTURE; TRANSITION; SIMULATION
Research-Areas	Chemistry; Physics
Web-of-Science-Categories	Chemistry, Physical; Physics, Condensed Matter
Author-Email	akm\_max@mail.ru kupr@dpt.ustu.ru
Number-of-Cited-References	21
Usage-Count-Last-180-days	5
Usage-Count-Since-2013	45
Journal-ISO	Surf. Sci.
Doc-Delivery-Number	247JU