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| Hauptseite > Publikationsdatenbank > Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces > print |
| Hauptseite > Publikationsdatenbank > Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces > print |
| 001 | 52410 | ||
| 005 | 20180211172905.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.susc.2006.05.019 |
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| 037 | _ | _ | |a PreJuSER-52410 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Physical |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Da Silva, J. L. F. |b 0 |u FZJ |0 P:(DE-Juel1)VDB48337 |
| 245 | _ | _ | |a Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces |
| 260 | _ | _ | |a Amsterdam |b Elsevier |c 2006 |
| 300 | _ | _ | |a 3008 - 3014 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
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| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Surface Science |x 0039-6028 |0 5673 |v 600 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
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| 653 | 2 | 0 | |2 Author |a density functional theory |
| 653 | 2 | 0 | |2 Author |a generalized gradient approximation |
| 653 | 2 | 0 | |2 Author |a all-electron full-potential linearized augmented plane-wave method |
| 653 | 2 | 0 | |2 Author |a copper |
| 653 | 2 | 0 | |2 Author |a vicinal surfaces |
| 653 | 2 | 0 | |2 Author |a atomic structure |
| 653 | 2 | 0 | |2 Author |a multilayer relaxations |
| 700 | 1 | _ | |a Schroeder, K. |b 1 |u FZJ |0 P:(DE-Juel1)VDB3933 |
| 700 | 1 | _ | |a Blügel, S. |b 2 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | _ | _ | |a 10.1016/j.susc.2006.05.019 |g Vol. 600, p. 3008 - 3014 |p 3008 - 3014 |q 600<3008 - 3014 |0 PERI:(DE-600)1479030-0 |t Surface science |v 600 |y 2006 |x 0039-6028 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.susc.2006.05.019 |
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