| Autor: |
Matsko, N. L., Tikhonov, E. V., Baturin, V. S., Lepeshkin, S. V., Oganov, Artem R. |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 2016, Vol. 145 Issue 7, p1-8, 8p, 5 Diagrams, 2 Charts, 1 Graph |
| Abstrakt: |
The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si10H2n (0 ≤ n ≤ 11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals, and Hartree-Fock methods, as well as by the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
