TY  - JOUR
AU  - Da Silva, J. L. F.
AU  - Schroeder, K.
AU  - Blügel, S.
TI  - Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces
JO  - Surface science
VL  - 600
SN  - 0039-6028
CY  - Amsterdam
PB  - Elsevier
M1  - PreJuSER-52410
SP  - 3008 - 3014
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000239649100011
DO  - DOI:10.1016/j.susc.2006.05.019
UR  - https://juser.fz-juelich.de/record/52410
ER  -