TY - JOUR
T1 - Magnetic moment quenching in small Pd clusters in solution
AU - Hammon, S
AU - Leppert, Linn
AU - Kümmel, Stephan
PY - 2021/12/18
Y1 - 2021/12/18
N2 - Small palladium clusters in vacuum show pronounced magnetic moments. With the help of Born–Oppenheimer molecular dynamics simulations based on density functional theory, we investigate for the paradigmatic examples of the Pd13 and the Pd8 cluster whether these magnetic moments prevail when the clusters are solvated. Our results show that the interaction with acetophenone quenches the magnetic moment. The reduction of the magnetic moment is a direct consequence of the electronic interaction between the Pd clusters and the solvent molecules, and not an indirect effect due to a different cluster geometry being stabilized by the solvation shell.
AB - Small palladium clusters in vacuum show pronounced magnetic moments. With the help of Born–Oppenheimer molecular dynamics simulations based on density functional theory, we investigate for the paradigmatic examples of the Pd13 and the Pd8 cluster whether these magnetic moments prevail when the clusters are solvated. Our results show that the interaction with acetophenone quenches the magnetic moment. The reduction of the magnetic moment is a direct consequence of the electronic interaction between the Pd clusters and the solvent molecules, and not an indirect effect due to a different cluster geometry being stabilized by the solvation shell.
U2 - 10.1140/epjd/s10053-021-00322-1
DO - 10.1140/epjd/s10053-021-00322-1
M3 - Article
SN - 1434-6060
VL - 75
JO - European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics
JF - European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics
M1 - 309
ER -