Changyol Lee, David Vanderbilt, et al.
Physical Review Letters
We study the structure of the reconstructed Au (100) surface, using a phenomenological Hamiltonian, including a many-body force term (the "glue"), carefully optimized to account for a vast variety of properties of solid and liquid gold. The optimal atomic configuration of (100) slabs is obtained by a molecular-dynamics strategy. We find that the glue term drives the reconstruction into a denser, quasitriangular surface layer. By variation of cell size and atom number, the lowest-energy configuration is found to be roughly (1×5), and more precisely (34×5), close to (26×48) suggested by experiment. © 1986 The American Physical Society.
Changyol Lee, David Vanderbilt, et al.
Physical Review Letters
K. Laasonen, M. Parrinello, et al.
Chemical Physics Letters
D. Marx, J. Hutter, et al.
Chemical Physics Letters
M. Tuckerman, K. Laasonen, et al.
The Journal of Chemical Physics