Boltzmann Populations of the Fluxional Be<sub>6</sub>B<sub>11</sub><sup>−</sup> and Chiral Be<sub>4</sub>B<sub>8</sub> Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics
Total energy computations using density functional theory are typically carried out at a zero temperature; thus, entropic and thermic contributions to the total energy are neglected, even though functional materials work at finite temperatures. This book chapter investigates the Boltzmann population...
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| Autores principales: | , , , , |
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
| Publicado: |
IntechOpen
2021
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| Materias: | |
| Acceso en línea: | https://www.intechopen.com/chapters/79123 |
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