Application of Multifunctional X-Doped Sumanene (X= Si, Ge, O, S and Se) for Concave–Convex Supramolecular Assembly with C₆₀ and Their Nonlinear Optical Properties

Abstract

The curved and electron-rich nature of buckybowls doped with heteroatoms makes them suitable electron-donating hosts for fullerene in the formation of concave–convex supramolecular complexes. The bowl depths of heteroatom-doped buckybowls are sensitive for the radius of the doping atoms. With the aim to investigate the influence of the bowl depth of the buckybowl and intermolecular interaction on the nonlinear optical (NLO) responses of complexes, the structures, binding interactions, electronic absorption spectra, and first hyperpolarizabilities (βtot) of the complexes formed by X-doped sumanene (X= Si, Ge, O, S, and Se) and C60 have been explored using density functional theory calculations. It is found that as doped atoms’ radii increase, the curvatures with shallower bowl depth of buckybowls and the distance between the base of C60 and buckybowls become increasingly smaller. However, atoms with larger radius tend to produce stronger binding energies between buckybowls and C60, accompanied with a gradual increase of their βtot values, which is due to that smaller layer spacing and stronger intermolecular interaction resulted in the lower transition energy of the crucial excited state. The results presented in this Article provide important evidence for the convex–convex interaction in enhancing the NLO properties. Thus, controlling the intermolecular interaction is important in terms of designing novel smart NLO materials.

Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots

“…Designing novel materials with excellent nonlinear optical (NLO) properties has been a hot topic from several years in view of their potential application in various optical and electro-optical devices. − Among these materials, carbon-based nanomaterials, such as fullerenes, carbon nanotubes, graphene, graphyne, graphdiyne, etc. are widely used to design nonlinear optical material due to the presence of delocalized π-electron in it. − Progress in the field of NLO material depends on characterization and synthesis of chromophore, which has large first or higher-order hyperpolarizabilities .…”

Organic/Inorganic Hybrid Fibers: Controllable Architectures for Electrochemical Energy Applications

“…Zhao and co‐workers prepared a self‐supported electrode with spherical VPO 4 particles grown on carbon fiber cloth (VP@CFC) by hydrothermal synthesis method (Figure 9d). [ 86 ] As the number of precursors added in the synthesis system increases, more and more VPO 4 spheres grow on the CF surface, which further proves that controlling the concentration of precursors could control the number of particles on the CFC. Wang et al explored the effects of different zinc sources on the morphology of ZnO array in CC@ZnO composites.…”

“…Reproduced with permission. [ 86 ] Copyright 2020, Elsevier. SEM images of e) CC@ZnO‐1, f) CC@ZnO‐2, and g) CC@ZnO‐3.…”

Photoresponsive polymers with dangling triptycene units as efficient receptor for fullerene‐C60

“…photovoltaic devices for photonic applications, 48 C 60nanocomposites with enhanced mechanical property, 49 electrochemical biosensors, 50 as drug delivery carriers 51 and others. 52 Fullerene C 60 is known to be a relatively electron deficient molecule with convex surfaces that acts as a guest in host-guest complexation reactions with several macrocyclic hosts such as pyrene porphyrin-based, 53 cyclodextrins, 54 calix[n]arenes, 55 crowns 56 and other molecules like triptycene 55 and sumanene 57 that have concave cavities. In this present work, TAFPs have relatively electron rich backbone and are fluorescent.…”