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...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2018-01-01
|
| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2018/9097045 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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. |
|---|---|
| ISSN: | 1687-8108 1687-8124 |