Finding stable $\alpha$-quartz (0001) surface structures via simulations

ORAL

Abstract

Reconstruction of $\alpha$-quartz (0001) surfaces is studied using combined classical molecular dynamics and density functional theory. Five reconstruction patterns are identified, including three (2 $\times$ 1) patterns and two (1 $\times$ 1) patterns. The energetically most stable surface structure is found to be a (2 $\times$ 1) reconstruction pattern, and several patterns can co-exist in a large scale surface. A combination of structures can explain the experimentally observed (2 $\times$ 2) diffraction pattern.

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Authors

  • Yun-Wen Chen

    Department of Physics and Quantum Theory Project, University of Florida

  • Chao Cao

    Department of Physics and Quantum Theory Project, University of Florida, University of Florida

  • Hai-Ping Cheng

    Quantum Theory Project, Department of Physics, University of Florda, Department of Physics and Quantum Theory Project, University of Florida, Department of Physics, University of Florida, Quantum Theory Project and Department of Physics, University of Florida, Physics Dept.