Ab-initio study of Al-doping on electron density and charge distribution in boron carbide clusters.

contextBoron carbide (B₄C) is a high-performance material valued for its hardness, yet it is susceptible to local amorphization under high-stress conditions, degrading its mechanical strength. Aluminum doping has been proposed to mitigate this phenomenon. This study investigates the electronic effects of incorporating aluminum into the intericosahedral chain using isolated cluster models: undoped B

methodsCalculations were performed using Density Functional Theory (DFT) with the hybrid B3LYP functional and the STO-3G basis set. The molecular orbital method, using a linear combination of atomic orbitals (LCAO-MO), was employed to analyze the three-dimensional electron density distribution. To represent bulk material behavior, atomic coordinates were adopted from prior periodic boundary condition calculations without further optimization. Mulliken population analysis was used to determine atomic charges and electron populations. All computational procedures and electronic property calculations were conducted using the GAMESS'09 software package and the Atomic Simulation Environment (ASE), while visualizations were performed using the ChemCraft software package.