Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster
| Autor: | Jingjing Wang, Weiguo Sun, Xiao-Yu Kuang, Cheng Lu, Xin Xin Xia, Andreas Hermann |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Bilayer Sodium Particle swarm optimization chemistry.chemical_element 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Spectral line 0104 chemical sciences Inorganic Chemistry Metal Maxima and minima Crystallography Chemical physics visual_art Physics::Atomic and Molecular Clusters Cluster (physics) visual_art.visual_art_medium Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Sun, W G, Wang, J J, Lu, C, Xia, X X, Kuang, X Y & Hermann, A 2017, ' Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster ', Inorganic Chemistry, vol. 56, no. 3, pp. 1241-1248 . https://doi.org/10.1021/acs.inorgchem.6b02340 |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/acs.inorgchem.6b02340 |
| Popis: | Sodium is one of the best examples of a free-electron-like metal and of a certain technological interest. However, an unambiguous determination of the structural evolution of sodium clusters is challenging. Here, we performed an unbiased structure search among neutral and anionic sodium clusters in the medium size range of 10–25 atoms, using the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method. Geometries are determined by CALYPSO structure searches, followed by reoptimization of a large number of candidate structures. For most cluster sizes the simulated photoelectron spectra of the lowest-energy structures are in excellent agreement with the experimental data, indicating that the current ground-state structures are the true minima. The equilibrium geometries show that, for both neutral and anionic species, the structural evolution from bilayer structures to layered outsides with interior atoms occurs at n = 16. A novel unprecedented honeycomb-like structure of Na20 cluster with... |
| Databáze: | OpenAIRE |
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