dorsal/arxiv
View SchemaSodium atoms and clusters on graphite: a density functional study
| Authors | K. Rytkonen, J. Akola, M. Manninen |
|---|---|
| Categories | |
| ArXiv ID | physics/0401096 |
| URL | https://arxiv.org/abs/physics/0401096 |
| DOI | 10.1103/PhysRevB.69.205404 |
| Journal | Phys. Rev. B 69, 205404 (2004) |
Abstract
Sodium atoms and clusters (N<5) 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 A 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 about 0.5 electrons in both cases.
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"abstract": "Sodium atoms and clusters (N\u003c5) on graphite (0001) are studied using density\nfunctional theory, pseudopotentials and periodic boundary conditions. A single\nNa atom is observed to bind at a hollow site 2.45 A above the surface with an\nadsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates\na flat potential energy surface. Increased Na coverage results in a weak\nadsorbate-substrate interaction, which is evident in the larger separation from\nthe surface in the cases of Na_3, Na_4, Na_5, and the (2x2) Na overlayer. The\nbinding is weak for Na_2, which has a full valence electron shell. The presence\nof substrate modifies the structures of Na_3, Na_4, and Na_5 significantly, and\nboth Na_4 and Na_5 are distorted from planarity. The calculated formation\nenergies suggest that clustering of atoms is energetically favorable, and that\nthe open shell clusters (e.g. Na_3 and Na_5) can be more abundant on graphite\nthan in the gas phase. Analysis of the lateral charge density distributions of\nNa and Na_3 shows a charge transfer of about 0.5 electrons in both cases.",
"arxiv_id": "physics/0401096",
"authors": [
"K. Rytkonen",
"J. Akola",
"M. Manninen"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"doi": "10.1103/PhysRevB.69.205404",
"journal_ref": "Phys. Rev. B 69, 205404 (2004)",
"title": "Sodium atoms and clusters on graphite: a density functional study",
"url": "https://arxiv.org/abs/physics/0401096"
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