Linear scaling of the interlayer relaxations of the vicinal Cu( p, p, p − 2) surfaces with the number of atom-rows in the terraces

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 2 n−2,2 n−1 ) contract, while the interlayer spacing indicated by d 2 n−1,2 n 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.