We present a systematic analysis of the ab initio controlled femtosecond spin dynamics in Ni3(CH3OH) and Co3+(CH3OH) clusters achieved by a spin-orbit-coupling enabled Λ process. The distortion caused by the attachment of CH3OH to one of the active magnetic centers of the Ni3 and the Co clusters induces asymmetric geometries which result in well localized spin densities on the magnetic centers. With the use of high-level quantum chemistry methods, successful spin-flip scenarios are demonstrated for both clusters. In order to assess the experimental accessibility of those effects, we compute their tolerance with respect to two laser pulse parameters, i.e., the energy detuning as well as the deviation of the polar angle ϕ from its optimized value. Finally, we calculate the magneto-optical Kerr effect in order to connect to the susceptibility tensor χ as an experimentally measurable quantity.
Skip Nav Destination
Article navigation
7 November 2015
Research Article|
November 03 2015
Ab initio theory for femtosecond spin dynamics, angle-resolved fidelity analysis, and the magneto-optical Kerr effect in the Ni3(CH3OH) and Co3+(CH3OH) clusters
D. Chaudhuri;
D. Chaudhuri
a)
1Department of Physics and Research Center OPTIMAS,
University of Kaiserslautern
, P.O. Box 3049, 67653 Kaiserslautern, Germany
Search for other works by this author on:
W. Jin;
W. Jin
b)
1Department of Physics and Research Center OPTIMAS,
University of Kaiserslautern
, P.O. Box 3049, 67653 Kaiserslautern, Germany
2School of Physics and Information Technology,
Shaanxi Normal University
, Xi’an 710119, China
Search for other works by this author on:
G. Lefkidis;
G. Lefkidis
1Department of Physics and Research Center OPTIMAS,
University of Kaiserslautern
, P.O. Box 3049, 67653 Kaiserslautern, Germany
Search for other works by this author on:
W. Hübner
W. Hübner
1Department of Physics and Research Center OPTIMAS,
University of Kaiserslautern
, P.O. Box 3049, 67653 Kaiserslautern, Germany
Search for other works by this author on:
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 143, 174303 (2015)
Article history
Received:
June 05 2015
Accepted:
September 29 2015
Citation
D. Chaudhuri, W. Jin, G. Lefkidis, W. Hübner; Ab initio theory for femtosecond spin dynamics, angle-resolved fidelity analysis, and the magneto-optical Kerr effect in the Ni3(CH3OH) and Co3+(CH3OH) clusters. J. Chem. Phys. 7 November 2015; 143 (17): 174303. https://doi.org/10.1063/1.4932949
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
Torsional energy levels of CH3OH+/CH3OD+/CD3OD+ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations
J. Chem. Phys. (October 2014)
Photoelectron velocity-map imaging spectroscopic and theoretical study on the reactivity of the gold atom toward CH3SH, CH3OH, and H2O
J. Chem. Phys. (July 2013)
CH3OH⋯(H2O)n [n = 1-4] clusters in external electric fields
J. Chem. Phys. (June 2015)