ACADSTAFF UGM
| Title | : | Dissociation-energy calculations of C multivacancies in diamond: the density-functional theory study |
| Author | : |
DIKI PURNAWATI (1) Nurul Fajariah (2) HARMON PRAYOGI (3) Juan Paolo Bermundo (4) Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (5) Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (6) |
| Date | : | 24 2023 |
| Keyword | : | supercell diamond supercell diamond |
| 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. |
| Group of Knowledge | : | Fisika |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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