Year-end Sale % OFF 
Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
