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0012073473
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note
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p-4 clusters (with p=4,..8), the Zr-O bond lengths increase with p: from 1.96 to 2.08 Å for valence bonds, from 2.39 to 2.48 Å, for dative bonds.
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24
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0003030173
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edited by H.Z. Massoud, I. Baumvol, M. Hirose, and E. Poindexter (Electrochemical Society, Penningtion, NJ)
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2 Interface-4, edited by H.Z. Massoud, I. Baumvol, M. Hirose, and E. Poindexter (Electrochemical Society, Penningtion, NJ, 2000), p. 271; A. Pasquarello, M.S. Hybertsen, and R. Car, Nature (London) 396, 58 (1998).
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0032487957
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2 Interface-4, edited by H.Z. Massoud, I. Baumvol, M. Hirose, and E. Poindexter (Electrochemical Society, Penningtion, NJ, 2000), p. 271; A. Pasquarello, M.S. Hybertsen, and R. Car, Nature (London) 396, 58 (1998).
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0012099655
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note
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We attribute the small differences to substrate screening effects associated to the ultrathin oxide in our model. Since the thickness of Zr silicate films is generally much larger, we neglected such effects in this work.
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30
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0012093641
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note
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Coordination numbers are defined by cutoff distances of 1.8 Å, for Si-O and 2.8 Å for Zr-O, corresponding to the first minimum in the pair correlation functions.
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