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The optimized structures of MLs composed of 4-X-styrene molecules are such that the ring moieties of the molecules are not perpendicular to the surface (see, for example, Figure 5b of Pei, Y. and Ma, J. Langmuir 2006, 22, 3040-3048.). In all cases, the substitutent groups were oriented such that maximum conjugation with the ring system was achieved. Molecular and ML properties such as dipole moment and ionization potential are extremely sensitive to the orientation of the substituents. See, for example, Table 4 of reference 28.
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The optimized structures of MLs composed of 4-X-styrene molecules are such that the ring moieties of the molecules are not perpendicular to the surface (see, for example, Figure 5b of Pei, Y. and Ma, J. Langmuir 2006, 22, 3040-3048.). In all cases, the substitutent groups were oriented such that maximum conjugation with the ring system was achieved. Molecular and ML properties such as dipole moment and ionization potential are extremely sensitive to the orientation of the substituents. See, for example, Table 4 of reference 28.
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These calculations utilized 2 x 2 unit cells containing two aimers in one dimer row
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These calculations utilized 2 x 2 unit cells containing two aimers in one dimer row.
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It should be recognized that, in reality, ΔΦ will be a highly local potential change because line growth occurs in a less regular fashion that is implied by our model
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It should be recognized that, in reality, ΔΦ will be a highly local potential change because line growth occurs in a less regular fashion that is implied by our model.
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47249094836
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This labeling is used for convenience. In actuality, the potential described here is actually that for the dihydrogen-terminated bottom portion of the silicon slab. However, as noted in the text, the work function of this surface was calculated to be within our convergence criterion of 0.1 eV of that for H-Si(100)-2 x 1
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This labeling is used for convenience. In actuality, the potential described here is actually that for the dihydrogen-terminated "bottom" portion of the silicon slab. However, as noted in the text, the work function of this surface was calculated to be within our convergence criterion of 0.1 eV of that for H-Si(100)-2 x 1.
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Dipole calculations were performed on 4-X-benzyl species chemi-sorbed on Si(111) in the following: Natan, A, Zidon, Y, Shapira, Y, Kronik, L. Phys. Rev. B 2006, 73, 193310. These authors evaluated the dipole by integrating the electron density within a slab using μ z(z, ∫zzcell (z′, z)ρ(x, y, z′) dx dy dz′, where μz represents the dipole moment between the vacuum and the plane z. The quantity ρ(r̄) is the charge density and Zcell is the super cell size in the direction perpendicular to the surface. For some representative cases, we verified that the dipole moments we computed with eq 5 gave the same results as those obtained using the more general approach used by Natan et al
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cell is the super cell size in the direction perpendicular to the surface. For some representative cases, we verified that the dipole moments we computed with eq 5 gave the same results as those obtained using the more general approach used by Natan et al.
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ML, the chemical species comprising these layers are para-substituted ethylbenzenes.
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ML, the chemical species comprising these layers are para-substituted ethylbenzenes.
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Screening effects in intrinsic silicon, the case modeled in the present work, are expected to be smaller than in doped silicon
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Screening effects in intrinsic silicon, the case modeled in the present work, are expected to be smaller than in doped silicon.
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