期刊
NEW JOURNAL OF PHYSICS
卷 20, 期 -, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/aae7f0
关键词
2D systems; clusters; time dependent density functional theory (TDDFT)
资金
- Sardinia Regional Government
- IDEA-AISBL Bruxelles
- 'Progetto biennale d'Ateneo UniCa/FdS/RAS - Multiphysics theoretical approach to thermoelectricity' [Legge Regionale 7 agosto 2007, 7annualita']
We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C24H12) and ovalene (C32H14) and their silicon-atoms substituted counterparts with single, double and triple atomic insertions. We used density functional theory (DFT) and time-dependent DFT to quantify the effects on the electronic and optical properties as a result of the chemical modifications. In particular, we compared ground-state total energies, electron affinities, ionization energies, fundamental gaps and optical absorption spectra, between the original systems and each substituted one. For both the molecules, we observed a general reduction of the fundamental gap after chemical modification. Concerning the optical properties, therefore, we observed a redshift of the optical onset in all the cases; in particular, we have found that, in one ovalene and coronene trimer-substituted configuration, the absorption edge takes place in the IR.
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