Dissociation-energy calculations of C-multivacancies in diamond: the density-functional-theory study

This work presents a study of the configurational stabilities and atomic geometries of supercell diamond (216 atomic sites) through density functional theory calculations. We build eight C-vacancies configurations consisting of mono-, di-, tri-, tetra-, penta-, hexa-, hepta-, and octavacancies. The atomic geometries of perfect and C-multivacancies diamond are further investigated. The formation and dissociation energies are calculated to analyze the configurational stabilities. The result shows that hexavacancy is the most stable configuration of the diamond C-multivacancies which is mainly caused by the minimum number of the dangling bond.