Influence of Beryllium Substitution on Vibrational and Electronic Properties of Carbon Nano-Cone: Density Functional Theory

Density Functional Theory (DFT) was employed to investigate the effects of beryllium (Be) substitution on the vibrational and electronic properties of a single-wall carbon nano-cone. The study aims to clarify how Be incorporation modifies the structural stability and electronic characteristics of this nanostructure. Electronic parameters including ionization potential (I), electron affinity (Eea), Fermi energy (Ef), HOMO–LUMO energies, total energy (E), and band gap (Eg) were calculated. Infrared (IR) spectra, optimized geometries, electrostatic potential maps, and electron density distributions were also analyzed. The results indicate that Be substitution reduces the ionization potential while increasing the electron affinity. Incorporation of Be atoms raises the HOMO level, Fermi energy, electron affinity, and total energy, whereas it lowers the LUMO energy and narrows the band gap. Vibrational analysis shows weakened vibrational stability upon substitution. Furthermore, electrostatic potential and charge density distributions are strongly influenced by the type, number, and position of substituted atoms, as well as by local charge redistribution. Positional dependence of Be substitution leads to noticeable variations in both electronic and vibrational responses. These findings demonstrate that controlled Be substitution can effectively tune the electronic structure of carbon nano-cones, enhancing their suitability for potential applications in nanoelectronics, catalysis, sensing, and energy storage systems.