Int. J. Mol. Sci. 2001, 2(5), 263-270; doi:10.3390/i2050263
Article

A First Principles Density Functional Study of Au Deposition on TiN (001) Surface

 and *
Received: 17 October 2001; Accepted: 30 October 2001 / Published: 13 November 2001
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.


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