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| Hauptseite > Publikationsdatenbank > Sodium atoms and clusters on graphite: a density functional study > print |
| Hauptseite > Publikationsdatenbank > Sodium atoms and clusters on graphite: a density functional study > print |
| 001 | 41606 | ||
| 005 | 20230426083052.0 | ||
| 017 | _ | _ | |a This version is available at the following Publisher URL: http://prb.aps.org |
| 024 | 7 | _ | |a 10.1103/PhysRevB.69.205404 |2 DOI |
| 024 | 7 | _ | |a WOS:000222095700067 |2 WOS |
| 024 | 7 | _ | |a 2128/1383 |2 Handle |
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| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Rytkönen, K. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Sodium atoms and clusters on graphite: a density functional study |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2004 |
| 300 | _ | _ | |a 205404 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
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| 440 | _ | 0 | |a Physical Review B |x 1098-0121 |0 4919 |v 69 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a Sodium atoms and clusters (Nless than or equal to5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 Angstrom above the surface with an adsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates a flat potential energy surface. Increased Na coverage results in a weak adsorbate-substrate interaction, which is evident in the larger separation from the surface in the cases of Na-3, Na-4, Na-5, and the (2x2) Na overlayer. The binding is weak for Na-2, which has a full valence electron shell. The presence of substrate modifies the structures of Na-3, Na-4, and Na-5 significantly, and both Na-4 and Na-5 are distorted from planarity. The calculated formation energies suggest that clustering of atoms is energetically favorable, and that the open shell clusters (e.g., Na-3 and Na-5) can be more abundant on graphite than in the gas phase. Analysis of the lateral charge density distributions of Na and Na-3 shows a charge transfer of similar to0.5 electrons in both cases. |
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| 542 | _ | _ | |i 2004-05-13 |2 Crossref |u http://link.aps.org/licenses/aps-default-license |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Akola, J. |b 1 |u FZJ |0 P:(DE-Juel1)VDB6340 |
| 700 | 1 | _ | |a Manninen, M. |b 2 |0 P:(DE-HGF)0 |
| 773 | 1 | 8 | |a 10.1103/physrevb.69.205404 |b American Physical Society (APS) |d 2004-05-13 |n 20 |p 205404 |3 journal-article |2 Crossref |t Physical Review B |v 69 |y 2004 |x 1098-0121 |
| 773 | _ | _ | |a 10.1103/PhysRevB.69.205404 |g Vol. 69, p. 205404 |p 205404 |n 20 |q 69<205404 |0 PERI:(DE-600)2844160-6 |t Physical review / B |v 69 |y 2004 |x 1098-0121 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.69.205404 |u http://hdl.handle.net/2128/1383 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/41606/files/57511.pdf |y OpenAccess |
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