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15744401593
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note
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Potentials were generated within both the LDA and PBE, to be consistent with the exchange-correlation functional used in the calculations. For copper, core radii of s(1.09), p(1.22), and d(1.08) Å were used. For gold, the core radii were s(1.23), p(1.23), and d(0.78) Å (Ref. 9). The Au potential including the semicore was constructed with core radii: s(0.58), p(0.64), and d(0.65) Å.
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35
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15744395569
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IBM Corp 1990-2001, MPI fuer Festkoerperforschung Stuttgart 1997-2001
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Computer code CPMD v3.9, IBM Corp 1990-2001, MPI fuer Festkoerperforschung Stuttgart 1997-2001.
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Computer Code CPMD V3.9
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40
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34447260582
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One of the computational differences between the present work together with Ref. 22 compared to Ref. 24 is the use of an all-electron description in Ref. 24. To investigate if this is the reason for the disagreement, a set of all-electron calculations was performed using numerical basis functions (double numerical with polarization functions) [B. Delley, J. Chem. Phys. 92, 508 (1992)]. Our all-electron results are in excellent agreement with the pseudopotential results (within 0.01 eV).
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41
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15744369981
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note
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In Ref. 10 the index was calculated as a sum over occupied states of multiplied s and d weights obtained by projecting the Kohn-Sham orbitals on the corresponding spherical harmonics. The integration was performed on a sphere with a radius of half the average bond distance in the cluster.
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42
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15744382688
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note
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-. The small difference in absolute values of the hybridization indices could be attributed to the different projection schemes.
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