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Jpn. J. Appl. Phys. 43 (2004) pp. 773-774  |Previous Article| |Next Article|  |Table of Contents|
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Effect of Hydrogen on Carbon Diffusion on Ni(111)

Young-Han Shin^1,2 and Suklyun Hong¹

¹Department of Physics, Sejong University, Seoul 143-747, Korea
²Center for Nanotubes and Nanostructured Composites, Sungkyunkwan University, Suwon 440-746, Korea

(Received September 15, 2003; accepted October 10, 2003; published February 10, 2004)

In the chemical vapor deposition process for carbon nanotube growth using catalytic particles, many carbon atoms as well as hydrogen atoms coexist on actual surfaces of catalysts and their mutual interaction may change the adsorption and diffusion properties of carbon atoms. To investigate the effect of hydrogen on carbon diffusion on the Ni(111) surface we have performed pseudopotential density-functional calculations. The diffusion barriers of CH_x (x=1, 2, 3) on Ni(111) are obtained and compared with that of a single carbon atom. The diffusion barrier decreases with the presence of attached hydrogens, which implies that such adsorbates with more hydrogen are likely to diffuse more easily.

URL: http://jjap.jsap.jp/link?JJAP/43/773/
DOI: 10.1143/JJAP.43.773
KEYWORDS:carbon, hydrogen, nickel (111) surface, diffusion, nanotube growth, pseudopotential density-functional calculation, adsorption, diffusion barrier

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References | Citing Articles (3)

1. G. A. Somorjai: Introduction to Surface Chemistry and Catalysis (John Wiley & Sons, New York, 1994) p. 271.
2. S. Hong, Y.-H. Shin and J. Ihm: Jpn. J. Appl. Phys. 41 (2002) 6142[JSAP].
3. G. Kresse and J. Hafner: Phys. Rev. B 47 (1993) 558[APS].
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5. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892[APS].
6. G. Kresse and J. Hafner: J. Phys.: Condens. Matter 6 (1994) 8245[IoP STACKS].
7. Previously, we considered a (3×3) unit cell in ref. [rf2], while we used a (2×2) unit cell in this study. Both cases give a very close result (0.4 eV) for the carbon diffusion barrier on Ni(111). Correction: The desorption energies in Table t2 of ref. [rf2] should be corrected by adding 0.73 eV per carbon atom for the corrected value of the carbon atomic energy.

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