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On the magnetic properties of nanodiamonds: Electronic g-tensor calculations
Vilnius Univ, Fac Phys, Inst Theoret Phys & Astron, LT-10257 Vilnius, Lithuania..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.;Kaunas Univ Technol, Fac Math & Nat Sci, Dept Phys, LT-51369 Kaunas, Lithuania..ORCID iD: 0000-0003-2729-0290
Vilnius Univ, Fac Phys, Inst Theoret Phys & Astron, LT-10257 Vilnius, Lithuania..
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 4, article id 044305Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2019. Vol. 151, no 4, article id 044305
National Category
Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-257574DOI: 10.1063/1.5111024ISI: 000478625700047PubMedID: 31370534Scopus ID: 2-s2.0-85070096761OAI: oai:DiVA.org:kth-257574DiVA, id: diva2:1353386
Note

QC 20190923

Available from: 2019-09-23 Created: 2019-09-23 Last updated: 2019-09-23Bibliographically approved

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Rinkevicius, Zilvinas

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