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The Electron Spin Phase Memory Decay of Stable Radical Embedded in Glassy Solvent Matrices: Nuclear Spin Bath Model

preprint
submitted on 27.03.2020, 07:53 and posted on 27.03.2020, 12:38 by Gordan Horvat, Marina Kveder, Jiangyang You
We present a new protocol for predicting the phase memory decay/decoherence profiles of electron spin of organic radical molecules embedded in glassy organic solvent matrices at low temperatures. In this approach the microscopic configurations of various glassy solvent matrix systems with nitroxyl radical embedded are prepared using molecular dynamics simulations and simulated annealing. Nuclear spin bath models of embedded radical electron spin decoherence are built for each sample obtained from these configurations. Decoherence profiles under various dynamical decoupling pulse sequences are obtained from these nuclear spin bath models using the cluster correlation expansion method. Our results reflect well the long range disordering nature of glassy structures and show good agreement with their experimental counterparts reported in literature for a variety of organic solvents.

Funding

Croatian Science Foundation (HRZZ) IP-2013-11-1108

Croatian Science Foundation (HRZZ) IP-2018-01-3168

Croatian Science Foundation (HRZZ) IP-2019-04-9560

History

Email Address of Submitting Author

Jiangyang.You@irb.hr

Institution

Rudjer Boskovic Insitute

Country

Croatia

ORCID For Submitting Author

0000-0001-8881-9448

Declaration of Conflict of Interest

There is no conflict of interest.

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