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2, and thus the amine prefers planarity
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Since orbitals directed towards more electropositive groups have an increased s character, the amine's orbital directed towards the silane is changed from sp3 to sp2, and thus the amine prefers planarity.
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71049153792
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If the molecules including a tip atom of the gold pyramids are relaxed with all other atoms of the pyramids present and fixed, the equilibrium value of the pyramidalization increases to 24°.Placing 4SBDA with α 24° between fixed pyramids gives ΔE =-0.23 eV
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If the molecules including a tip atom of the gold pyramids are relaxed with all other atoms of the pyramids present and fixed, the equilibrium value of the pyramidalization increases to 24°. Placing 4SBDA with α 24° between fixed pyramids gives ΔE =-0.23 eV.
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Relaxation of the molecule and the gold tip atom with the rest of the pyramids present leads to α= 50°, in close agreement with the finding of Ning et al.49
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Brepresents just a lower bound to the binding energy
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Since the molecule is not relaxed between the pyramids, EB represents just a lower bound to the binding energy.
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We found no significant differences in the behaviour of the dipole moments when we evaluated them in a triple-ζ-plus-polarization (TZVP) basis set
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We found no significant differences in the behaviour of the dipole moments when we evaluated them in a triple-ζ-plus-polarization (TZVP) basis set.
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