Graphene Quantum Dots in Various Many-Electron π-Models
| Autor: | Anatoliy V. Luzanov |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Electronic correlation Graphene 02 engineering and technology Electron Configuration interaction 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Quantum chemistry 0104 chemical sciences law.invention law Quantum dot Electric field Quantum mechanics 0210 nano-technology Ground state |
| Zdroj: | Nanooptics, Nanophotonics, Nanostructures, and Their Applications ISBN: 9783319910826 |
| DOI: | 10.1007/978-3-319-91083-3_11 |
| Popis: | We make use of various quantum chemistry approaches to understand π-electronic properties of a number of graphene quantum dots (GQDs) and at the same time to clarify the possibilities of fairly simple and feasible models for complex carbon-containing systems. Most of the studied systems turn out to be electronically unstable and requiring a good account for electron correlation. Here we investigate the ground state properties of GQDs in the framework of Lowdin’s extended Hartree-Fock method for π-shells. Additionally, GQD-excited states are modeled by the restricted active space configuration interaction (RAS-CI) method. In particular, it is shown that RAS-CI allows to get reasonable singlet-triplet energy gaps whereas the conventional single CI method gives mostly incorrect results for the same systems. Special focuses are given to aromaticity, effective electron unpairing, and the behavior of graphene networks in strong electric fields. |
| Databáze: | OpenAIRE |
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