Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets

被引：132

作者：

Escalera-Moreno, L. ^{[1
]}

Suaud, N. ^{[2
]}

Gaita-Arino, A. ^{[1
]}

Coronado, E. ^{[1
]}

机构：

[1] Univ Valencia, UIMM ICMol, C Jose Beltran 2, Paterna 46980, Spain

[2] Univ Toulouse, LCPQ IRSAMC, 118 Route Narbonne, F-31062 Toulouse, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2017年 / 8卷 / 07期

关键词：

TEMPERATURE QUANTUM COHERENCE; COPPER(II) COMPLEXES; ION MAGNETS; ANISOTROPY; DESIGN; ORGANIZATION; N-AT-C-60; HYPERFINE; COUPLINGS; DYNAMICS;

D O I：

10.1021/acs.jpclett.7b00479

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

To design molecular spin qubits and nanomagnets operating at high temperatures, there is an urgent need to understand the relationship between vibrations and spin relaxation processes. Herein we develop a simple first -principles methodology to determine the modulation that vibrations exert on spin energy levels. This methodology is applied to [Cu(mnt)(2)](2-)(mnt(2-)-1,2-dicyanoethylene-1,2-dithiolate), a highly coherent complex. By theoretically identifying the most relevant vibrational modes, we are able to offer general strategies to chemically design more resilient magnetic molecules, where the energy of the spin states is not coupled to vibrations.

引用

页码：1695 / 1700

页数：6

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