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Bent surface free energy differences from simulation
U. Tartaglino, D. Passerone, E. Tosatti +1
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simula…
Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics
D. Passerone, F. Ercolessi, F. Celestini +1
The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an exa…
Islands, craters, and a moving surface step on a hexagonally reconstructed (100) noble metal surface
D. Passerone, F. Ercolessi, E. Tosatti
Deposition/removal of metal atoms on the hex reconstructed (100) surface of Au, Pt and Ir should present intriguing aspects, since a new island implies hex -> square deconstruction…
(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding
A. V. Petukhov, D. Passerone, F. Ercolessi +2
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the Pandey reconstruc…