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A First Principles Density Functional Study of Au Deposition on TiN (001) Surface
Departamento de Química Física, Facultad de Química, Sevilla, E-41012, Spain
* Author to whom correspondence should be addressed.
Received: 17 October 2001; Accepted: 30 October 2001 / Published: 13 November 2001
Abstract: The structure and local electron properties of Au atoms deposited on the TiN (001) surface has been theoretically analyzed using a periodic slab model and density functional based calculations. The surface is described by means of a 2x2 cell five layers thick, on which gold atoms are added. Deposition of single atoms on the surface, (θ = 0.25 ML), shows that the preferred site is on-top of Ti atoms, with a metal-surface distance of 2.49 Å. The computed adsorption energy for this site is -1.92 eV, only slightly lower than that lying between two Ti surface atoms (-1.90 eV). The on-top nitrogen sites are less favorable by about 0.4 eV. The calculations were carried out using the Perdew-Wang 91 exchange correlation functional and ultra soft pseudopotentials, with electronic states represented by a plane-wave expansion.
Keywords: Titanium nitride; surface relaxation; Au adsorption; periodic DFT; supercell model
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Hernández, N.C.; Sanz, J.F. A First Principles Density Functional Study of Au Deposition on TiN (001) Surface. Int. J. Mol. Sci. 2001, 2, 263-270.
Hernández NC, Sanz JF. A First Principles Density Functional Study of Au Deposition on TiN (001) Surface. International Journal of Molecular Sciences. 2001; 2(5):263-270.
Hernández, Norge C.; Sanz, Javier F. 2001. "A First Principles Density Functional Study of Au Deposition on TiN (001) Surface." Int. J. Mol. Sci. 2, no. 5: 263-270.