Theoretical study of the structural, electrical and optical properties of Ben@C20 (n = 1-6) nanoclusters

In this study، the structural، electrical and optical properties of fullerene C20 with different numbers of Be atoms attached on its surface are investigated. The results showed that the stability of nano-clusters increased by adding the number of Be atoms. By increasing the number of Be atoms around C20، the HOMO-LUMO gap was generally decreased، but the highest decrease was observed in Eg in the Be4@C20-trans and Be6@C20 structures equal to 0.69 and 0.49 respectively. Also، properties such as ionization potential (I)، electron affinity (A)، chemical potential (μ)، total hardness (η)، total softness (γ)،electrophilicity (ω) and electronegativity (χ) were calculated as electrical properties. The polarizability (α) and the first hyperpolarizability (β0)، which is related to linear and nonlinear optical properties (NLO)،were calculated. Significant increase of the first hyperpolarizability (β0>1000000) was observed by doping 6 atoms of Be on the C20 surface. The results of this study may be used to design and construct nano-materials with adjustable electrical properties.