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85033038960
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note
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We wish to remark that it does not seem to be possible to get the correct adsorption energy directly from a single series of calculations, i.e., observing the apparent well depth of the adsorption potential by moving the adatom from the optimal adsorption site further away. No matter how far the adatom goes, there always remains a weak interaction to the substrate due to the fact that a tiny fraction of the highest occupied KS state remains at the surface (for instance, about 2% of the density is left outside when performing a spherical integration up to radius of 10 a.u. of the orbital centered 10 a.u. above the surface) which reduces the total energy. Increasing the thickness of the substrate probably tends to correct the result, verifying which however increases the computational cost more than the possible gain in the accuracy of the long-range tail in the adsorption potential. We have not studied this problem further since we are interested in phenomena occurring much closer to the surface than where the problem appears.
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50
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Structures of the free clusters have been optimized using the same pseudopotential
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Structures of the free clusters have been optimized using the same pseudopotential.
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51
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85033065681
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note
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3 are not strictly planar.
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52
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85033069478
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In the rest of the paper we discuss energies obtained with the LSD approximation. Including the gradient corrections does not change trends in the energetics of the clusters
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In the rest of the paper we discuss energies obtained with the LSD approximation. Including the gradient corrections does not change trends in the energetics of the clusters.
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56
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85033063779
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Figure 6 was created by using the molecular graphics program GOPENMOL developed by Leif Laaksonen, Center for Scientific Computing, Espoo, Finland
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Figure 6 was created by using the molecular graphics program GOPENMOL developed by Leif Laaksonen, Center for Scientific Computing, Espoo, Finland.
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59
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note
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B is the Boltzmann constant.
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61
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0001110525
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U. Malaske, H. Pfnür, M. Bässler, M. Weiss, and E. Umbach, Phys. Rev. B 53, 13 115 (1996);
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