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Theoretical study of Au n clusters ( n = 1–5) deposited on a rutile TiO 2 (110) slab, concerning structure and stability
Author(s) -
Agacino Valdés Esther,
Tavizón Gustavo,
Mora Pablo
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26427
Subject(s) - rutile , nucleation , crystallography , wien2k , slab , transition metal , bond length , materials science , plane (geometry) , zigzag , density functional theory , tin , chemistry , geometry , crystal structure , computational chemistry , physics , local density approximation , metallurgy , mathematics , biochemistry , organic chemistry , geophysics , catalysis
The initial nucleation of gold clusters Au n ( n = 1–5) on TiO 2 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 Au 3 and a combination of triangular units for Au 4 and Au 5 . 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 Au 3 →Au 4 , followed by an Au 4 →Au 5 transition of evident 3D character.