Bond Rotations at the Si(100) Surface: Anharmonicity, Chaotic Dynamics, and Signature of Tilted-Dimer Reconstruction
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BOND ROTATIONS AT THE Si(100) SURFACE: ANHARMONICITY, CHAOTIC DYNAMICS, AND SIGNATURE OF TILTED-DIMER RECONSTRUCTION
J. GRYKO AND R. E. ALLEN Department of Physics, Texas A&M University, College Station, Texas 77843
ABSTRACT In our first-principles-based molecular dynamics simulations for Si(100), we have found that the total energy U(0) is rather flat with respect to the bond-rotation angle 0 for 101
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