- Tytuł:
- The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory
- Autorzy:
-
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G. - Powiązania:
- https://bibliotekanauki.pl/articles/1032265.pdf
- Data publikacji:
- 2017-04
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E- - Opis:
- We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.
- Źródło:
-
Acta Physica Polonica A; 2017, 131, 4; 961-963
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki