| Texto completo | |
| Autor(es): |
Nieman, Reed
;
Oliveira, Vytor P.
;
Jayee, Bhumika
;
Aquino, Adelia. J. A.
;
Machado, Francisco B. C.
;
Lischka, Hans
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry A; v. 127, n. 40, p. 10-pg., 2023-10-03. |
| Resumo | |
The nonplanar character of graphene with a single carbon vacancy (SV) defect is investigated utilizing a pyrene-SV model system by way of complete-active-space self-consistent field theory (CASSCF) and multireference configuration interaction singles and doubles (MR-CISD) calculations. Planar structures were optimized with both methods, showing the 3B1 state to be the ground state with three energetically close states within an energy range of 1 eV. These planar structures constitute saddle points. However, following the out-of-plane imaginary frequency yields more stable (by 0.22 to 0.53 eV) but nonplanar structures of C (s )symmetry. Of these, the (1)A ' structure is the lowest in energy and is strongly deformed into an L shape. Following a further out-of-plane imaginary frequency in the nonplanar structures leads to the most stable but most deformed singlet structure of C- 1 symmetry. In this structure, a bond is formed between the carbon atom with the dangling bond and a carbon of the cyclopentadienyl ring. This bond stabilizes the structure by more than 3 eV compared to the planar B-3(1) structure. Higher excited states were calculated at the MR-CISD level, showing a grouping of four states low in energy and higher states starting around 3 eV. (AU) | |
| Processo FAPESP: | 18/13673-7 - Desenho de novos reagentes de iodo hipervalente com base em estudos teóricos de elevada acurácia |
| Beneficiário: | Vytor Pinheiro Oliveira |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 22/16385-8 - Dispositivos orgânicos emissores de luz, conversores de energia via fissão singleto e materiais híbridos 0D/0D para produção de hidrogênio: abordagem da química computacional |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |