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Theoretical study of Aun clusters (n = 1-5) deposited on a rutile TiO2 (110) slab, concerning structure and stability.

Authors
  • Agacino Valdés, Esther1
  • Tavizón, Gustavo2
  • de la Mora, Pablo3
  • 1 Centro de Investigaciones Teóricas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México (UNAM), Cuautitlán Izcalli, Edo. de México, Mexico. , (Mexico)
  • 2 Departamento de Física y Química Teórica, Facultad de Química, UNAM, Ciudad Universitaria (CU), Ciudad de México, Mexico. , (Mexico)
  • 3 Departamento de Física, Facultad de Ciencias, UNAM, CU, Ciudad de México, Mexico. , (Mexico)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
Dec 15, 2020
Volume
41
Issue
32
Pages
2750–2757
Identifiers
DOI: 10.1002/jcc.26427
PMID: 32984989
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

The initial nucleation of gold clusters Aun (n = 1-5) on TiO2 rutile (110) reduced surface is studied using density functional theory and a full-potential augmented-plane-wave method implemented in the WIEN2k code. The first two gold atoms remained tied to the surface with a bond length similar to those belonging to other well-known related materials, while the other gold atoms do not spread over the surface; they preferred to form a new layer. The occurrence of relativistic effects produced a preferential triangle geometry for Au3 and a combination of triangular units for Au4 and Au5 . The Au-Au average distance increased from n = 2 to n = 5, indicating an expansion with a tendency to the bond distance found in the bulk. We are reporting an early 2D→3D transition of small folding, from Au3 →Au4 , followed by an Au4 →Au5 transition of evident 3D character. © 2020 Wiley Periodicals LLC.

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