AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Con(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT
| Autor: | B. Moula, M. Samah |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Physics
Condensed matter physics Magnetic moment Ab initio General Physics and Astronomy Statistical and Nonlinear Physics Molecular physics Computer Science Applications Pseudopotential Computational Theory and Mathematics Structural stability Cluster (physics) Density of states Density functional theory Ground state Mathematical Physics |
| Zdroj: | International Journal of Modern Physics C. 22:359-369 |
| ISSN: | 1793-6586 0129-1831 |
| DOI: | 10.1142/s0129183111016336 |
| Popis: | The lowest-energy geometric and isomers of freestanding Co n clusters (n = 2 - 10) and their corresponding magnetic moments have been studied using the Siesta code based on pseudopotential density-functional theory. The calculated results show that there are many isomers near the ground state. Different isomers hold different magnetic moment. The stability study shows that among the investigated clusters, the hexamer one is the most stable and is the magic cluster. Dissociation channels energy are also studied. |
| Databáze: | OpenAIRE |
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