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 C-20 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 C-20 from one to four slightly increased the E-g (energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital). Increasing the number to five or six narrowed the E-g. The electrical properties such as ionization potential (1), electron affinity (A), chemical potential (mu), global hardness (eta), global softness (gamma), global electrophilicity (omega), and electronegativity (chi) were also calculated. The polarizability (alpha) and first hyperpolarizability (beta(0)), which correspond to the linear optical and nonlinear optical properties, respectively, were also calculated. An intense increase in beta(0) was recorded as the effect of five Li atoms adsorbed onto the C-20 surface. The results of this study can be used to design and fabricate nano materials with adjustable electro-optical properties. (C) 2018 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.