Articles

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.