Theoretical Study of Determination the Energy Gap of Murrastanine-A Conjugated Metal Using Density Functional Theory (DFT)

The research has been carried out to determine the energy gap of the compound murrastanine-a conjugated with period 4 metals. The calculation of the energy gap is carried out theoretically using computational methods with density functional theory (DFT) and the basis set 6-31G*/B3LYP through NWChem software. The results showed that all period 4 metal conjugations could reduce the energy gap of the murrastanine-a compound except for conjugation with gallium metal. The energy gap of the murrastanine-a compound decreased from 4.479 eV to 4.444 until 0.019 eV. The presence of conjugation with metals makes the energy gap of murrastanine-a diverse so that it can increase its potential use. CaM₂, CuM₂, and AsM₅ complexes can be potential as high-temperature sensors. CrM₆ and FeM₂ complexes can be potential as solar cells. KM, CaM₂, TiM4, ZnM₂, GeM₂, and AsM₃ complexes can be potential as blue LED devices. Complex compounds resulting from the conjugation process with period 4 metals can be formed stably except for complexes with potassium and calcium metals which are characterized by the absence of charge distribution.