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