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.

Automated summary

This study investigates the stability and atomic geometries of supercell diamond (216 atomic sites) through density functional theory calculations. Eight configurations of C-vacancies, ranging from mono- to octavacancies, are examined. The atomic geometries of perfect and C-multivacancies diamond are also analyzed. Results indicate that the hexavacancy configuration is the most stable, primarily due to its minimum number of dangling bonds.