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Full-Text Articles in Physical Sciences and Mathematics
A Study Of Solvent Effects On The Ground And Excited States Of Endohedral Tri-Scandium Nitride C80 Fullerene Coupled With Zinc Phthalocyanine And Metal-Free Phthalocyanine Using Dft-Pcm Method, Timilsina Prasad Timlsina
A Study Of Solvent Effects On The Ground And Excited States Of Endohedral Tri-Scandium Nitride C80 Fullerene Coupled With Zinc Phthalocyanine And Metal-Free Phthalocyanine Using Dft-Pcm Method, Timilsina Prasad Timlsina
Open Access Theses & Dissertations
The photovoltaic active materials composed of endohedral metafullerene and phthalocyanine derivatives are known as excellent electron donor-acceptor pairs. The tri-metallic nitride endohedral C80 fullerene exhibits high absorption coefficients in the visible region of the spectrum and has similar electron-accepting abilities as that of C60 fullerene, which can allow for higher efficiencies in OPV devices. In this study, we examine the effect of solvent on the charge transfer excitation energies of Sc3N@C80-ZnPc and Sc3N@C80-H2Pc donor-acceptor molecular complexes. Three different solvents with different polarity - water, toluene, and acetone are used. The solvent is modeled as a polarizable continuum as implemented in …
Dimensionality Of Magnetism In Trirutile Cota2o6 And Its Derivatives, Raju Baral
Dimensionality Of Magnetism In Trirutile Cota2o6 And Its Derivatives, Raju Baral
Open Access Theses & Dissertations
In this thesis, we addressed the question of low dimensionality of trirutile compound CoTa2O6 and studied how the low dimensionality evolved with doping of Mg on Co-site. In order to study low dimensionality in CoTa2O6 and its derivative compounds Co1-xMgxTa2O6 (x = 0.1, 0.3, 0.5, 0.7, and 1), we used different techniques: X-ray diffraction, magnetic susceptibility, magnetization, specific heat and elastic neutron diffraction. We have addressed the question of low dimensional magnetism of CoTa2O6 by preparing phase-pure samples of the compound. In CoTa2O6 a broad feature is observed in magnetic susceptibility at 10 K and an antiferromagnetic phase transition is …