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A Comparative Simulation Study Of Silicon (001) Surface Reconstruction Using Different Interatomic Potentials

Author

Listed:
  • X. P. XIE

    (School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore)

  • M. H. LIANG

    (School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore)

  • Z. M. CHOO

    (School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore)

  • S. LI

    (School of Materials Engineering, Nanyang Technological University, Nanyang Avenue, 639798, Singapore)

Abstract

We have performed a comparative study ofSi(001)surface reconstruction employing molecular dynamics simulation using the interatomic potentials of Stillinger–Weber, Tersoff and Bazant–Kaxiras. Simulations were carried out for temperatures at 300 K and 1000 K using each of these three potentials. At 300 K, the three potentials were found to generate surface features comprising mainly the simple(2 × 1)reconstruction. At 1000 K, more complex reconstruction similar to thep(2 × 2)andc(2 × 2)patterns was observed on the surfaces of Stillinger–Weber and Tersoff crystals while the surface generated on Bazant–Kaxiras crystal is characterized by disorderliness with no identifiable pattern of reconstruction.

Suggested Citation

  • X. P. Xie & M. H. Liang & Z. M. Choo & S. Li, 2001. "A Comparative Simulation Study Of Silicon (001) Surface Reconstruction Using Different Interatomic Potentials," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 8(05), pages 471-475.
    • Handle: RePEc:wsi:srlxxx:v:08:y:2001:i:05:n:s0218625x01001397
    DOI: 10.1142/S0218625X01001397
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