Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study
Abstract:The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d) were used to systematically evaluate the reactivity, electronic, linear and non-linear optical (NLO) properties of the titanium dioxide, boron and nitrogen-doping C45H15-like carbon nanocone. Due to this doping, the |HOMO-LUMO| energy gap of the initial carbon nanocone (CO) has narrowed considerably and some values of the |HOMO-LUMO| gap energy of the derivatives formed are lower than 1 eV. This result shows that some of the deriv… Show more
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