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| Home > Publications database > Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces |
| Journal Article | PreJuSER-52410 |
; ;
2006
Elsevier
Amsterdam
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Please use a persistent id in citations: doi:10.1016/j.susc.2006.05.019
Abstract: We 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.
Keyword(s): J ; density functional theory (auto) ; generalized gradient approximation (auto) ; all-electron full-potential linearized augmented plane-wave method (auto) ; copper (auto) ; vicinal surfaces (auto) ; atomic structure (auto) ; multilayer relaxations (auto)
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