Structural, electrical and optical properties of Lin@C20 (n = 1-6) nanoclusters

The current research was undertaken to investigate the structural, electrical, and optical properties of C20 fullerene decorated with different numbers of lithium (Li) atoms on its surface. The stability of the structure increased as the number of lithium atoms increased. Increasing the number of lithium atoms around C20 from one to four slightly increased the Eg (energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital). Increasing the number to five or six narrowed the Eg. The electrical properties such as ionization potential (I), electron affinity (A), chemical potential (μ), global hardness (η), global softness (γ), global electrophilicity (ω), and electronegativity (χ) were also calculated. The polarizability (α) and first hyperpolarizability (β0), which correspond to the linear optical and nonlinear optical properties, respectively, were also calculated. An intense increase in β0 was recorded as the effect of five Li atoms adsorbed onto the C20 surface. The results of this study can be used to design and fabricate nanomaterials with adjustable electro-optical properties.