The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
This paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2018/9097045 |
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| _version_ | 1832560375209394176 |
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| author | Lucy Cusinato Stefano Evangelisti Thierry Leininger Antonio Monari |
| author_facet | Lucy Cusinato Stefano Evangelisti Thierry Leininger Antonio Monari |
| author_sort | Lucy Cusinato |
| collection | DOAJ |
| description | This paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer. Three different behaviors are evidenced for these three classes of compounds: closed-shells for hexagons; low-spin open-shells for rhombuses; high-spin open-shells for triangles. |
| format | Article |
| id | doaj-art-3c3076f045dc47eba9504e1b6cec08cc |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-3c3076f045dc47eba9504e1b6cec08cc2025-02-03T01:27:37ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242018-01-01201810.1155/2018/90970459097045The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 StudyLucy Cusinato0Stefano Evangelisti1Thierry Leininger2Antonio Monari3Université de Toulouse, INSA, UPS, CNRS, LPCNO (IRSAMC), 135 avenue de Rangueil, 31077 Toulouse, FranceLaboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS, 118 route de Narbonne, 31062 Toulouse Cedex, FranceLaboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse et CNRS, 118 route de Narbonne, 31062 Toulouse Cedex, FranceEquipe de Chimie et Biochimie Théoriques, SRSMC, Université de Lorraine et CNRS, Bp 70236 boulevard des Aguilettes, 54506 Vandoeuvre-lès-Nancy Cedex, FranceThis paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer. Three different behaviors are evidenced for these three classes of compounds: closed-shells for hexagons; low-spin open-shells for rhombuses; high-spin open-shells for triangles.http://dx.doi.org/10.1155/2018/9097045 |
| spellingShingle | Lucy Cusinato Stefano Evangelisti Thierry Leininger Antonio Monari The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study Advances in Condensed Matter Physics |
| title | The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study |
| title_full | The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study |
| title_fullStr | The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study |
| title_full_unstemmed | The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study |
| title_short | The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study |
| title_sort | electronic structure of graphene nanoislands a cas scf and nevpt2 study |
| url | http://dx.doi.org/10.1155/2018/9097045 |
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