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000052410 0247_ $$2DOI$$a10.1016/j.susc.2006.05.019
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000052410 084__ $$2WoS$$aChemistry, Physical
000052410 084__ $$2WoS$$aPhysics, Condensed Matter
000052410 1001_ $$0P:(DE-Juel1)VDB48337$$aDa Silva, J. L. F.$$b0$$uFZJ
000052410 245__ $$aLinear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces
000052410 260__ $$aAmsterdam$$bElsevier$$c2006
000052410 300__ $$a3008 - 3014
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000052410 520__ $$aWe investigate the multilayer relaxation trends in the vicinal Cu(p,p,p - 2) surfaces employing the all-electron full-potential linearized augmented plane-wave method. Calculations are performed for the (3 3 1), (2 2 1), (5 5 3), (3 3 2), (7 7 5), and (4 4 3) surfaces, which have 3, 4, 5, 6, 7, and 8 atom-rows in the terrace, respectively. The following trends are identified: (i) The interlayer relaxations perpendicular to the surface scale almost linearly with the number of atom-rows in the terraces. (ii) The nearest-neighbor distances do not depend on the surface termination, but only on the local coordination. (iii) For Cu(p,p,p - 2) in which the topmost n surface layers have nearest-neighbor coordination smaller than the bulk Cu (calculated for the unrelaxed surfaces), the topmost (n - 1) interlayer spacings (d(12),..., d(n-1,n)) contract compared with the unrelaxed spacing, while the nth interlayer spacing (d(n,n+1)) expands. The next (n - 2) interlayer spacings (d(n+1,n+2),..., d(2n-2,2n-1)) contract, while the interlayer spacing indicated by d(2n-1,2n) expands. A similar rule was found for the relaxations parallel to the surfaces. These trends provide a better understanding of the atomic structure of vicinal Cu surfaces. (c) 2006 Elsevier B.V. All rights reserved.
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000052410 65320 $$2Author$$adensity functional theory
000052410 65320 $$2Author$$ageneralized gradient approximation
000052410 65320 $$2Author$$aall-electron full-potential linearized augmented plane-wave method
000052410 65320 $$2Author$$acopper
000052410 65320 $$2Author$$avicinal surfaces
000052410 65320 $$2Author$$aatomic structure
000052410 65320 $$2Author$$amultilayer relaxations
000052410 7001_ $$0P:(DE-Juel1)VDB3933$$aSchroeder, K.$$b1$$uFZJ
000052410 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000052410 773__ $$0PERI:(DE-600)1479030-0$$a10.1016/j.susc.2006.05.019$$gVol. 600, p. 3008 - 3014$$p3008 - 3014$$q600<3008 - 3014$$tSurface science$$v600$$x0039-6028$$y2006
000052410 8567_ $$uhttp://dx.doi.org/10.1016/j.susc.2006.05.019
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