A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons
We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as energy gaps on AGNR widths and lengths are pr...
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2016-11-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2016/4/articles/jnep_8_4(2)_04052.pdf |
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