The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
We present an accurate ab initio study of the structure and surface energy of the low-index (100),(111) and (110) diamond faces, by using the hybrid Hartree-Fock/Density Functional B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D periodic slab model has been adopted, for w...
| Main Authors: | , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
Taylor & Francis
2014
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/26705 |
| _version_ | 1848752062460854272 |
|---|---|
| author | De La Pierre, Marco Bruno, M. Manfredotti, C. Nestola, F. Prencipe, M. Manfredotti, C. |
| author_facet | De La Pierre, Marco Bruno, M. Manfredotti, C. Nestola, F. Prencipe, M. Manfredotti, C. |
| author_sort | De La Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We present an accurate ab initio study of the structure and surface energy of the low-index (100),(111) and (110) diamond faces, by using the hybrid Hartree-Fock/Density Functional B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D periodic slab model has been adopted, for which convergence on both structural and energetic parameters has been thoroughly investigated. For all the three surfaces, possible relaxations and reconstructions have been considered; a detailed geometrical characterization is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces. |
| first_indexed | 2025-11-14T08:02:39Z |
| format | Journal Article |
| id | curtin-20.500.11937-26705 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:02:39Z |
| publishDate | 2014 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-267052017-09-13T15:28:02Z The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study De La Pierre, Marco Bruno, M. Manfredotti, C. Nestola, F. Prencipe, M. Manfredotti, C. {100} {111} and {110} forms Surface energy Quantum-mechanical calculations Surface structure and reconstruction CRYSTAL code We present an accurate ab initio study of the structure and surface energy of the low-index (100),(111) and (110) diamond faces, by using the hybrid Hartree-Fock/Density Functional B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D periodic slab model has been adopted, for which convergence on both structural and energetic parameters has been thoroughly investigated. For all the three surfaces, possible relaxations and reconstructions have been considered; a detailed geometrical characterization is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces. 2014 Journal Article http://hdl.handle.net/20.500.11937/26705 10.1080/00268976.2013.829250 Taylor & Francis fulltext |
| spellingShingle | {100} {111} and {110} forms Surface energy Quantum-mechanical calculations Surface structure and reconstruction CRYSTAL code De La Pierre, Marco Bruno, M. Manfredotti, C. Nestola, F. Prencipe, M. Manfredotti, C. The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title | The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title_full | The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title_fullStr | The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title_full_unstemmed | The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title_short | The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
| title_sort | (100), (111) and (110) surfaces of diamond: an ab initio b3lyp study |
| topic | {100} {111} and {110} forms Surface energy Quantum-mechanical calculations Surface structure and reconstruction CRYSTAL code |
| url | http://hdl.handle.net/20.500.11937/26705 |