High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model
Reed Nieman,
Vytor P. Oliveira,
Bhumika Jayee
et al.
Abstract: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 3 B 1 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, … Show more
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