| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395008 | Computational and Theoretical Chemistry | 2011 | 5 Pages |
Abstract
⺠[4 à n] rectangular graphene nanoribbon singlet-triplet excitation energies calculated. ⺠Range of model chemistries and basis sets employed. ⺠Significant variability dependent on model chemistry. ⺠Only B2PLYP density functional yields positive ES-T for all nanoribbons. ⺠Vanishingly small ES-T at polymeric limit for any [m à n] graphene nanoribbon.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Singlet-triplet (S0 â T1) excitation energies of the [4 Ã n] rectangular graphene nanoribbon series (n = 2-6): A comparative theoretical study](/preview/png/5395008.png "First Page Preview: Singlet-triplet (S0 â T1) excitation energies of the [4 Ã n] rectangular graphene nanoribbon series (n = 2-6): A comparative theoretical study")
Authors
Sierra Rayne, Kaya Forest,