Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 Fullerene

Publication date: Available online 25 October 2017 Source:Computational and Theoretical Chemistry Author(s): Ali Shokuhi Rad, Khurshid Ayub Density functional theory calculation are performed for electronic and nonlinear optical properties of C20 fullerene substitutionally doped with 2nd row transition metal (Zirconium (Zr), molybdenum (Mo), ruthenium (Ru), and palladium (Pd)). The results revealed that the charge distribution of C20 fullerene changes remarkably when a carbon atom of C20 is replaced with transition metal element. We found that Zr and Mo atoms can slightly narrow the wide HOMO-LUMO gap of the pure C20 fullerene whereas reverse effect is observed for Ru and Pd doping. Doping of transtion metal imparts significantly high (hyper)polarizability to C20 fullerene. The polarizability ( α ) values are 238, 227, 221, and 214 au for Zr, Mo, Ru, and Pd substituded fullerenes, respectively whereas their corresponding first hyperpolarizabilities (βo) are 2795, 2775, 1304, and 66669 au. 2nd hyperpolarizability values are also calculated which follow the trend similar to first hyperpolarizabiity. These interesting results will be beneficial for the potential uses of the fullerenes in novel electronic and high-performance NLO materials. Graphical abstract

Source: Computational and Theoretical Chemistry - October 25, 2017 Category: Chemistry Source Type: research