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5.3 conclusions 69γ L/L ∼ 0.112 J/m 2 . This value is calculated without relaxingthe atomic positions after the cut and it corresponds tothe unrelaxed adhesion energy. If we relax the surfaces wefind the relaxed adhesion energy γ L/L (∼ 0.059 J/m 2 ). Thisvalue corresponds to a surface tension of THF σ L = 0.030N/m and it can be compared with the experimental value0.027 N/m [111].As for the C/L ′ (black curve of Figure 5.8), is found thatγ C/L ′ is about 20% lower than γ L/L . This means that thewetting layer locally reduces the adhesion of the liquid.In fact, as a result of the crystallinity of the W layer, allits molecules expose their hydrophobic methylene groupsCH 2 to the liquid and the electrostatic interactions withoxygens are reduced in average. Finally, considering theZ/C cut, the Zn-O bonds are broken during the separationprocess and γ Z/C turns out to be ∼ 0.64 J/m 2 , i.e. one orderof magnitude higher than both γ L/L and γ C/L ′.Figure 5.8.: Work of separation for C/L ′ (black) and L/L (red) cases.The y axis is normalized with respect to γ L/L .5.3 conclusionsIn conclusion, we have characterized the THF/ZnO interaction,fin<strong>di</strong>ng that the strong interaction between thesolvent and the surface causes the presence of a wettingcrystalline (i.e. ordered) monolayer that likely persists af-
70 interaction between tetrahydrofuran solvent and zinc oxideter the drying of the solvent at room temperature. Theinterface between the wetting layer and ZnO is sharp interms of density and local crystallinity and it lowers theliquid/liquid interaction close to the wetting layer. Accor<strong>di</strong>nglyto this analysis THF is likely present in hybrids afterevaporation during the syntesis processes.The present investigation shows the relevance of the thermodynamicmolecular processes occurring at the hybrid interfaceduring the synthesis process. These processes mustbe taken into account in the modeling of real systems.The ideas and results of this chapter can be found in [58].
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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
Page 38 and 39: 2.1 mechanism of assembling and mor
Page 40 and 41: 2.2 p3ht assembling and intermolecu
Page 42 and 43: 2.3 p3ht crystalline bulk phases 23
Page 44 and 45: 2.5 nanocrystalline p3ht 25Figure 2
Page 46 and 47: 2.5 nanocrystalline p3ht 27Table 2.
Page 48 and 49: 2.6 conclusions 29Figure 2.13.: Ini
Page 50 and 51: P O LY M E R / S E M I C O N D U C
Page 52 and 53: 3.3 adhesion of a single p3ht molec
Page 54 and 55: 3.4 p3ht/zno interface 35surface (t
Page 56 and 57: 3.5 p3ht/zno interface: low deposit
Page 58 and 59: 3.6 p3ht/zno interface: high deposi
Page 64 and 65: 3.7 effective model for the transpo
Page 66 and 67: 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 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 118 and 119: ibliography 99charges. am1-bcc mode
Page 120: colophonThis document was typeset u
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