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Structure and bonding in WCn (n = 2–5) clusters
Stochastic explorations of the configurational spaces for WC n (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16, 42, and 68 well-defined minima for n = 2, 3, 4, 5, respectively, ...
Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction ...