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note
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2 show that the GGA overestimates the lattice parameters by about 2%-3%. By contrast, results of lattice sizes and bulk moduli obtained through the LDA agree well with experiment. Furthermore, the LDA is also known to describe the Au lattice better than does the GGA. The LDA is hence used here to determine the equilibrium structures.
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20
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35949033654
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B for Au (001), Rh (001), and Pd (001) are -0.4 [P.H. Citrin et al., Phys. Rev. Lett. 41, 1425 (1978)], -0.65 eV [F. Strisland, Surf. Sci. 415, L1020 (1998)], and - 0.44 eV [R. Nyholm et al., J. Phys. C 4, 277 (1992)], respectively. These values are overall very close to our corresponding theoretical data, -0.64 eV, -0.67 eV, and -0.35 eV.
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Citrin, P.H.1
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0032500410
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B for Au (001), Rh (001), and Pd (001) are -0.4 [P.H. Citrin et al., Phys. Rev. Lett. 41, 1425 (1978)], -0.65 eV [F. Strisland, Surf. Sci. 415, L1020 (1998)], and - 0.44 eV [R. Nyholm et al., J. Phys. C 4, 277 (1992)], respectively. These values are overall very close to our corresponding theoretical data, -0.64 eV, -0.67 eV, and -0.35 eV.
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Surf. Sci.
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Strisland, F.1
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31
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B for Au (001), Rh (001), and Pd (001) are -0.4 [P.H. Citrin et al., Phys. Rev. Lett. 41, 1425 (1978)], -0.65 eV [F. Strisland, Surf. Sci. 415, L1020 (1998)], and - 0.44 eV [R. Nyholm et al., J. Phys. C 4, 277 (1992)], respectively. These values are overall very close to our corresponding theoretical data, -0.64 eV, -0.67 eV, and -0.35 eV.
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J. Phys. C
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-
Nyholm, R.1
-
32
-
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84988739511
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-
note
-
2(110) 5.79 Å, and 6.35 Å, is still insufficient.
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