![]() Weber, High-mobility polymer gate dielectric pentacene thin film transistors, J. Jerome, Superconductivity in a synthetic organic conductor (TMTSF)2PF6, Journal of Physical Letters 41 (1980), L95 – L98, DOI: 10.1051/jphyslet:0198000410409500. Pople, Gaussian03, Gaussian, Inc., Pittsburgh, PA (2003).ĭ. Goddard, Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations, Journal of Physical Chemistry B 108 (2004), 8614 – 8621, DOI: 10.1021/jp0495848. Goddard, Ab Initio and semiempirical electronic structural studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET), Journal of Physical Chemistry 98 (1994), 9781 – 9785. Goddard, Structures and energetics study of tetrathiafulvalene-based donors of organic superconductors, J. Mascaro, Organic thin-film transistors: A review of recent advances, IBM J. Brédas, Threedimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation, J. Bryce, Recent progress on conducting organic charge-transfer salts, Chem. Bader, Atoms in Molecule: A Quantum Theory, Clarendon Press, Oxford, UK (1990). Nguyen-Dang, Quantum theory of atoms in Molecules-Dalton revisited, Adv. These observations give an insight on this kind of super conducting material, which are useful to design navel electronic devices. The ionization potential gives the very good information of conductivity. The molecular conductivity (HOMO-LUMO gap) properties are solely related to the ESP of the entire system. Further, AIM theory shows the difference of charge distribution in all bonds. The optimized (HF/6-311G** and B3LYP/6-311G**, B3LYP/auf-cc-PVDZ) geometric parameters are in excellent agreement with the similar type experimental data.\ For both levels of calculation, the low charge accumulation have C\(-\)S and C\(\equiv\)N bonds, at the bond critical point, which gives that the bond charges are highly depleted compared with all other bonds in the molecule. The Structure, Electron density and HOMO-LUMO analysis of TTF molecule was carefully evaluated by ab initio (HF) and density functional theory (B3LYP) calculations. TTF, DFT, Electron density, Energy gap and ESP Abstract PG
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