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ibliography 91[65] D. J. Binks and R. W. Grimes, “Incorporation ofmonovalent ions in zno and their influence on varistordegradation,” Journal of the American Ceramic Society,vol. 76, no. 9, pp. 2370–2372, 1993. (Cited onpage 13.)[66] A. A. Sokol, S. T. Bromley, S. A. French, C. R. A.Catlow, and P. Sherwood, “Hybrid qm/mm embeddingapproach for the treatment of states in ionicmaterials,” International Journal of Quantum Chemistry,vol. 99, no. 5, pp. 695–712, 2004. (Cited on page 13.)[67] B. G. Dick and A. W. Overhauser, “Theory of the dielectricconstants of alkali halide crystals,” Phys. Rev.,vol. 112, pp. 90–103, Oct 1958. (Cited on page 13.)[68] M. Kubo, Y. Oumi, H. Takaba, A. Chatterjee,A. Miyamoto, M. Kawasaki, M. Yoshimoto, andH. Koinuma, “Homoepitaxial growth mechanism ofzno(0001): Molecular-dynamics simulations,” Phys.Rev. B, vol. 61, pp. 16187–16192, Jun 2000. (Cited onpage 13.)[69] P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller,and K. Albe, “Analytic bond-order potential foratomistic simulations of zinc oxide,” Journal ofPhysics: Condensed Matter, vol. 18, no. 29, p. 6585,2006. (Cited on page 13.)[70] A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A.Goddard, “Reaxff: A reactive force field for hydrocarbons,”The Journal of Physical Chemistry A, vol. 105,no. 41, pp. 9396–9409, 2001. (Cited on pages 13and 14.)[71] A. C. T. van Duin, A. Strachan, S. Stewman,Q. Zhang, X. Xu, and W. A. Goddard, “Reaxffsio reactiveforce field for silicon and silicon oxide systems,”The Journal of Physical Chemistry A, vol. 107, no. 19,pp. 3803–3811, 2003. (Cited on pages 13 and 14.)[72] A. J. Kulkarni, M. Zhou, and F. J. Ke, “Orientationand size dependence of the elastic properties ofzinc oxide nanobelts,” Nanotechnology, vol. 16, no. 12,p. 2749, 2005. (Cited on pages 14, 33, 79, and 80.)
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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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Page 66 and 67: 3.8 conclusions 47As for the low te
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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 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 118 and 119: ibliography 99charges. am1-bcc mode
Page 120: colophonThis document was typeset u
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