- Tytuł:
- The ground state structures and magnetic properties of ZrₙNi (n=1-9) clusters from first principles calculation
- Autorzy:
-
Zhang, Y.
Zhu, Z.
Zhou, X.
Yang, J.
Zhu, Y. - Powiązania:
- https://bibliotekanauki.pl/articles/1054889.pdf
- Data publikacji:
- 2017-06
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
first-principles calculations
ZrₙNi clusters
the geometric structure of balance
stability and magnetic properties - Opis:
- The ground state structures and magnetic properties of ZrₙNi (n = 1-9) clusters are studied by using first principles calculation. Firstly, we find the ground state configurations of ZrₙNi (n = 1-9) clusters. Secondly, the magic clusters (Zr₂Ni and Zr₇Ni) of ZrₙNi clusters are found by the comparisons of average binding energies, the second-order energy difference and energy gaps between the highest occupied orbital and the lowest unoccupied orbital of the ground state of ZrₙNi clusters. Thirdly, the calculated results show that magnetic moment of ZrₙNi (n = 1-2) clusters is 4 μ_{B}; however, the magnetic moment of ZrₙNi clusters is about 2 μ_{B} for n = 3-9 (exception for n = 7). Finally, it is found that the magnetic moment of ZrₙNi cluster mainly comes from Zr atom and Ni atom is the electron acceptor from the Mulliken population analysis.
- Źródło:
-
Acta Physica Polonica A; 2017, 131, 6; 1507-1511
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł