The planar B6 cluster as a motif for doping metal cation (Al3+): A DFT study

This present research investigation reports various properties of doped and undoped boron cluster (B
₆
) such as charge distribution, stability, adsorption energy, dipole moment, reactivity, vibrational frequency, optical property, orbital analysis etc. on the basis of B
₆
motif, which is actually the hexagonal vacancy of borophene (B
₃₆
) cluster. We have used the density functional theory (DFT) calculations at the B3LYP/SDD level of theory. At first, we have studied the properties of B
₆
motif and then Al-doped B
₆
cluster with pyramidal and bi-pyramidal geometries have been investigated and compared them with the planar B
₆
motif.