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Theoretical Study of Adatom Self-Diffusion on Metallic fcc {001} Surfaces |
| LI Jia-ming1,2;ZHANG Pei-hong2;YANG Jin-long3;LIU Lei4 |
| 1Center of Atomic and Molecular Sciences, Department of Physics, Tsinghua University, Beijing 100084
2Institute of Physics, Chinese Academy of Sciences, Beijing 100080
3Center of hndamental Physics, University of Science and Technology of China, Hefei 230026
4Department of Physics, Fudan University, Shanghai 200433
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| Cite this article: |
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LI Jia-ming, ZHANG Pei-hong, YANG Jin-long et al 1997 Chin. Phys. Lett. 14 768-771 |
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Abstract Based on the discrete variational method with the local-density-functional approximation (DVLDA), we propose molecular cluster models to simulate the physical surface with and without an adsorbed atom respectively. Our DV-LDA calculations favor the atomic exchange process along the [100] direction for AI self-diffusion on AI fcc (001) surfaces and the atomic bridge hopping process along the [110] direction for Cu self-diffusion on Cu fcc (001) surfaces. Based on all available experimental and theoretical results, there is an interesting parameter which can correlate the favored self-diffusion mechanism on metallic fcc {001} surfaces.
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| Keywords:
68.35.Fx
68.35.Ja
73.20.Hb
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Published: 01 October 1997
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| PACS: |
68.35.Fx
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(Diffusion; interface formation)
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68.35.Ja
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(Surface and interface dynamics and vibrations)
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73.20.Hb
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(Impurity and defect levels; energy states of adsorbed species)
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