The electronic g-tensor calculations are carried out for various paramagnetic defects introduced into hydrogenated diamond nanocrystal C35H36, showing that such a system can be successfully used to model magnetic properties of nanodiamonds (NDs) with paramagnetic centers containing no vacancies. In addition, it is revealed that, depending on the geometric positions in ND, paramagnetic centers of the same type produce noticeable variations of the g-tensor values. A side-by-side comparison of the performance of effective nuclear charge and spin-orbit mean field (SOMF) approaches indicates that the latter is more sensitive to the quality of basis sets, especially concerning diffuse functions, the inclusion of which is found to be nonbeneficial. What is more, the SOMF method also exhibits a much more pronounced gauge-origin dependence. Compared to electronic charge centroid, spin centers (SCs) demonstrate a superior suitability as gauge origins, providing a better agreement with diamagnetic and paramagnetic contributions of g-tensor obtained employing gauge-including atomic orbitals (GIAOs). Therefore, SCs can be recommended for the g-tensor calculations of NDs whenever GIAOs are not available.
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28 July 2019
Research Article|
July 29 2019
On the magnetic properties of nanodiamonds: Electronic g-tensor calculations
Š. Masys
;
Š. Masys
a)
1
Institute of Theoretical Physics and Astronomy, Faculty of Physics, Vilnius University
, LT-10257 Vilnius, Lithuania
a)Author to whom correspondence should be addressed: Sarunas.Masys@tfai.vu.lt
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Z. Rinkevicius
;
Z. Rinkevicius
2
Department of Theoretical Chemistry & Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology
, SE-10691 Stockholm, Sweden
3
Department of Physics, Faculty of Mathematics and Natural Sciences, Kaunas University of Technology
, LT-51368 Kaunas, Lithuania
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J. Tamulienė
J. Tamulienė
1
Institute of Theoretical Physics and Astronomy, Faculty of Physics, Vilnius University
, LT-10257 Vilnius, Lithuania
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a)Author to whom correspondence should be addressed: Sarunas.Masys@tfai.vu.lt
J. Chem. Phys. 151, 044305 (2019)
Article history
Received:
May 22 2019
Accepted:
July 03 2019
Citation
Š. Masys, Z. Rinkevicius, J. Tamulienė; On the magnetic properties of nanodiamonds: Electronic g-tensor calculations. J. Chem. Phys. 28 July 2019; 151 (4): 044305. https://doi.org/10.1063/1.5111024
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