Journal Article

PreJuSER-41606

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Sodium atoms and clusters on graphite: a density functional study

Rytkönen, K. ; Akola, J.FZJ* ; Manninen, M.

2004
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1383  doi:10.1103/PhysRevB.69.205404

Abstract: 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2004
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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