Original Paper

Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface

  1. M. Siodmiak1,†,
  2. N. Govind2,
  3. J. Andzelm2,
  4. N. Tanpipat2,
  5. G. Frenking1,
  6. A. Korkin3

Article first published online: 5 JUL 2001

DOI: 10.1002/1521-3951(200107)226:1<29::AID-PSSB29>3.0.CO;2-F

Issue

physica status solidi (b)

physica status solidi (b)

Volume 226, Issue 1, pages 29–36, July 2001

Additional Information

How to Cite

Siodmiak, M., Govind, N., Andzelm, J., Tanpipat, N., Frenking, G. and Korkin, A. (2001), Theoretical Study of Hydrogen Adsorption and Diffusion on TiN(100) Surface. Phys. Status Solidi B, 226: 29–36. doi: 10.1002/1521-3951(200107)226:1<29::AID-PSSB29>3.0.CO;2-F

Author Information

  1. 1

    Fachbereich Chemie, Philipps-Universität, Hans-Meerwein-Str., 35032 Marburg, Germany

  2. 2

    Molecular Simulations Inc., 9685 Scranton Rd, San Diego, CA 92121-3752, USA

  3. 3

    Advanced Modeling and Simulation, SPS Motorola Inc., Mesa AZ 85202, USA

  1. †

    Infineon Technologies AG, AI QM PS, Balanstr. 73, D-81541 Munich, Germany

Publication History

  1. Issue published online: 5 JUL 2001
  2. Article first published online: 5 JUL 2001
  3. Manuscript Accepted: 1 MAY 2001
  4. Manuscript Received: 1 APR 2001

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Keywords:

  • 68.35.Md;
  • 68.43.Bc;
  • 68.43.Fg;
  • 68.43.Jk;
  • S7.14

Abstract

TiN bulk and surface energy and hydrogen atom adsorption at three different sites have been studied using density functional theory (DFT) with local and non-local exchange–correlation functionals. Calculations of surface energies confirm the experimental findings that the (100) surface has the lowest and the (111) surface the highest surface energy, respectively. Adsorption of H on top of Ti atom is more favorable by 1.7 kcal/mol than on top of N atom and is in agreement with plane-wave calculations and experimental results available in the literature. We also discuss the surface diffusion scenario of H on the (100) surface of TiN.

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