Characterization of the isolated [Co3Ni(EtOH)]+ cluster by IR spectroscopy and spin-dynamics calculations

Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni2Dy2‐Compound in DMF After UV/Vis Photoexcitation

“…The single-point energy data thus obtained are fitted to both a quadratic and a cubic polynomial. [69] In fact both polynomials give results which can differ quite a lot from the analytic ones (some exemplary normal modes are given in Table 1). This, of course, is a result of the strong correlations in the system, which strongly depend on the exact interatomic distances (notably the static correlations).…”

“…After analytically obtaining the normal modes, we use them to numerically calculate the vibration frequencies at the CCSD level of three modes in three different regions, namely in the intermetallic‐vibration region (517 cm −1 ), the mid‐range region (1050 cm −1 ), and at a higher range (3699 cm −1 ). The single‐point energy data thus obtained are fitted to both a quadratic and a cubic polynomial [69] . In fact both polynomials give results which can differ quite a lot from the analytic ones (some exemplary normal modes are given in Table 1).…”

Topological Spin–Charge Gearbox on a Real Molecular Magnet

“…29 Motivated by this idea for the spin shift-register from a generalized and topological atomic chain, in the present study we propose a theoretical spin−charge gearbox functionality on the synthesized and well characterized Co 3 Ni(EtOH) + cluster in our ab initio calculation (Figure 1 left). 23 Our system of choice has a distorted trigonal pyramidal configuration, with the ethanol attached to a Co atom. With the slightly inhomogeneous local geometries of the three Co atoms, which induce spin localization, 30 our system represents a minimal real physical system, on which Mahan's suggestion can be realized with laser pulses as an electron propulsion mechanism.…”

“…After calculating the highly correlated many-body states of the system including spin−orbit coupling and an infinitesimal Zeeman splitting (taken from Dutta et al 23 ), we use as basis the pure states |17⟩, |18⟩, |28⟩, |30⟩, |31⟩, and |33⟩ with the magnetic-field direction as quantization axis (cf. Table 4 in Dutta et al 23 ).…”

“…After calculating the highly correlated many-body states of the system including spin−orbit coupling and an infinitesimal Zeeman splitting (taken from Dutta et al 23 ), we use as basis the pure states |17⟩, |18⟩, |28⟩, |30⟩, |31⟩, and |33⟩ with the magnetic-field direction as quantization axis (cf. Table 4 in Dutta et al 23 ). All six states exhibit strong spin-density localization on one Co atom only, with the spin pointing either up (α electrons) or down (β electrons), and therefore we refer to them as |↓00⟩, |↑00⟩, |00↓⟩, |00↑⟩, |0↓0⟩, and |0↑0⟩, respectively (the position of the arrow in the ket refers to the Co atom on which the spin density is mainly localized, and its direction to α or β electrons.…”