分子動力学法
The structure of the Au (100) surface is an interesting example of how a cubic structure can be reconstructed into a different symmetry, as well as the temperature dependence of a reconstruction. In the bulk gold is an (fcc) metal, with a surface structure reconstructed into a distorted hexagonal phase. This hexagonal phase is often referred to as a (28×5) structure, distorted and rotated by about 0.81° relative to the [011] crystal direction. Molecular dynamics simulations indicate that this rotation occurs to partly relieve a compressive strain developed in the formation of this hexagonal reconstruction, which is nevertheless favored thermodynamically over the unreconstructed structure. However, this rotation disappears in a phase transition at approximately "T" = 970 K, above which an un-rotated hexagonal structure is observed.