Systematic quantum chemical tailoring to the molecular structure, optical and nonlinear optical properties of N/B dopped C60 buckminsterfullerene

Change in nonlinear optical response of C24 nanocage upon doping with lithium based superalkalis

“…Since last few years, many reports have been published regarding the synthesis and designing of NLO materials [5][6][7][8][9][10][11][12]. NLO is a field of optics that defines the behavior of light in a medium, in which the polarization density behaves non-linearly toward electric field of coming light [13].…”

“…These exceptional structure of carbon fullerenes notify them as antioxidants, outstanding anti-HIV1 inhibitors (no cytotoxicity), portable power supplies, antimicrobial/antibacterial agents and nonlinear optical( NLO) materials [30][31][32][33][34]. Muhammad et al examined the NLO response of boron and nitrogen doped C 60 fullerene and observed that the first hyperpolarizability of doped complexes was increased to many extent indicating the high NLO response [12]. Kang et al examined the NLO response of alkali metal doped C50 fullerenes having first hyperpolarizability value up to 1.91 × 10 5 au [35].…”