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ibliography 99charges. am1-bcc model: I. method,” Journal of ComputationalChemistry, vol. 21, no. 2, pp. 132–146, 2000.(Cited on page 80.)[128] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalizedgra<strong>di</strong>ent approximation made simple,” Phys.Rev. Lett., vol. 77, pp. 3865–3868, Oct 1996. (Cited onpages 81 and 82.)[129] CPMD V3.9 Copyright IBM Corp 1990-2001, CopyrightMPI für Festkörperforshung Stuttgart 1997-2001. (Cited on page 81.)[130] D. Vanderbilt, “Soft self-consistent pseudopotentialsin a generalized eigenvalue formalism,” Phys. Rev. B,vol. 41, pp. 7892–7895, 1990. (Cited on page 81.)[131] M. Dion, H. Rydberg, E. Schröder, D. C. Langreth,and B. I. Lundqvist, “Van der waals density functionalfor general geometries,” Phys. Rev. Lett., vol. 92,p. 246401, 2004. (Cited on page 81.)[132] G. Roman-Perez and J. M. Soler, “Efficient implementationof a van der waals density functional: Applicationto double-wall carbon nanotubes,” Phys. Rev.Lett., vol. 103, p. 096102, 2009. (Cited on page 81.)[133] V. I. Anisimov, F. Aryasetiawan, and A. I. Liechtenstein,“First-principles calculations of the electronicstructure and spectra of strongly correlated systems:the lda+ u method,” J. Phys.: Condens. Matter, vol. 9,pp. 767–808, 1997. (Cited on page 81.)[134] M. Cococcioni and S. de Gironcoli, “Linear responseapproach to the calculation of the effective interactionparameters in the LDA+U method,” Phys. Rev.B, vol. 71, p. 035105, 2005. (Cited on page 81.)[135] D. Rocca, D. Lu, and G. Galli, “Ab initio calculationsof optical absorption spectra: Solution of theBethe-Salpeter equation within density matrix perturbationtheory,” J. Chem. Phys., vol. 133, p. 164109,2010. (Cited on page 81.)
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Università degli Studi di Cagliari
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A C K N O W L E D G M E N T SI woul
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example of a novel class of systems
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C O N T E N T S1 introduction 11.1
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L I S T O F F I G U R E SFigure 1.1
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List of FiguresxiiiFigure 2.15 Init
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List of FiguresxvFigure 4.6Figure 4
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Figure 5.7Figure 5.8Figure A.1Figur
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2 introduction1-3 eV) and the trans
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4 introductionorder in such a compl
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6 introductionprocesses that need t
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8 introduction1.2 physical factors
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10 introductionrecovered by the int
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12 introductionA cheap and environm
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14 introductiondensed phases [63, 7
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P 3 H T - P O LY ( 3 - H E X Y LT H
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2.1 mechanism of assembling and mor
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2.2 p3ht assembling and intermolecu
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2.3 p3ht crystalline bulk phases 23
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2.5 nanocrystalline p3ht 25Figure 2
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2.5 nanocrystalline p3ht 27Table 2.
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2.6 conclusions 29Figure 2.13.: Ini
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P O LY M E R / S E M I C O N D U C
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3.3 adhesion of a single p3ht molec
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3.4 p3ht/zno interface 35surface (t
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3.5 p3ht/zno interface: low deposit
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3.6 p3ht/zno interface: high deposi
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3.7 effective model for the transpo
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3.8 conclusions 47As for the low te
Page 68 and 69: T E R N A RY Z N O / Z N P C / P 3
Page 70 and 71: 4.1 self assembling of znpcs on zno
Page 72 and 73: 4.2 polymer interaction with znpcs
Page 74 and 75: 4.3 electronic and optical properti
Page 76 and 77: 4.3 electronic and optical properti
Page 78 and 79: 4.4 conclusions 59ties. The absorpt
Page 80 and 81: I N T E R A C T I O N B E T W E E N
Page 82 and 83: 5.2 solvent thf interaction with zn
Page 88 and 89: 5.3 conclusions 69γ L/L ∼ 0.112
Page 90 and 91: C O N C L U S I O N SIn this thesis
Page 92 and 93: M O L E C U L A R D Y N A M I C SAa
Page 94 and 95: A.1 molecular dynamics 75a.1.2The t
Page 96 and 97: A.2 the force field 77Finally, τ t
Page 98 and 99: A.2 the force field 79Waals interac
Page 100 and 101: A.3 methods 81tional Theory (DFT) l
Page 102 and 103: B I B L I O G R A P H Y[1] http://w
Page 104 and 105: ibliography 85[17] J. D. Servaites,
Page 106 and 107: ibliography 87Zakeeruddin, and M. G
Page 108 and 109: ibliography 89Phys. Chem. Chem. Phy
Page 110 and 111: ibliography 91[65] D. J. Binks and
Page 112 and 113: ibliography 93cells,” Energy Envi
Page 114 and 115: ibliography 95[97] C. Ingrosso, A.
Page 116 and 117: ibliography 97298.15 k,” Journal
Page 120: colophonThis document was typeset u
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