STABILIZATION OF DIAMOND-LIKE NANOCLUSTERS BY METALLIC ATOMS AND THE EPITAXIAL GROWTH OF DIAMOND FILMS: ab initio SIMULATION

摘要

The density functional theory and non-empirical pseudopotentials were implemented to study the stabilization of ultra nanoclusters (Cs and C8) of diamond by alkali (Li and K) and noble (Cu, Ag and Au) metals. It has been shown that copper is the best candidate to keep the diamond-like cluster geometries. Calculations show that epitaxial diamond films can be grown on copper substrates with geometry parameters closed to those of bulk diamond. The mean cohesive energy for the C(100) films is larger than that for the C(l 11) films; however, the C(100) films are more stable against the separation from the copper substrate. The latter fact explains why the preferable observed orientation of diamond microcrystallites on copper is the <111> direction.