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

• Published in: Computational and theoretical chemistry 2017-12, Vol.1121, p.68-75
• Main Authors: Shokuhi Rad, Ali, Ayub, Khurshid
• Format: Article
• Language: English
• Subjects: Fullerene; Hyperpolarizability; Nonlinear optical property; Organometallic; Transition metal
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2017.10.015

[Display omitted] •Doping of transition metal impart significantly high hyper-polarizability to C20 fullerene.•The polarizabilities decrease with increase in the atomic number of the transition metal.•The highest hyperpolarizability is calculated for Pd-C19 followed by Zr-C19, Mo-C19, and Ru-C19 clusters.•The charge distribution of C20 fullerene changes remarkably by substitution of a carbon with transition metal elements.•The cohesive energies decrease monotonically with increase in the atomic number of the transition metal. Density functional theory calculation is 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 66,669 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.