Electromagnetic control of spin ordered Mn3 qubits: a density functional study
| العنوان: | Electromagnetic control of spin ordered Mn3 qubits: a density functional study |
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| المؤلفون: | Zahra Hooshmand, Mark R. Pederson |
| المصدر: | Physical Chemistry Chemical Physics. 22:27547-27553 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Physics, Quantitative Biology::Biomolecules, Spin states, Magnetic structure, 010405 organic chemistry, Dimer, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Condensed Matter::Soft Condensed Matter, Magnetization, chemistry.chemical_compound, chemistry, Polarizability, Antiferromagnetism, Condensed Matter::Strongly Correlated Electrons, Physical and Theoretical Chemistry, Ground state, Spin-½ |
| الوصف: | [Mn3O(O2CMe)(dpd3/2)]2 is composed of two monomers each of which contain three Mn atoms at the vertices of an equilateral triangle. A full analysis of the electronic and magnetic structure of the dimer shows that each Mn atom carries a local spin of S = 2 while other spin states are energetically much higher. This result suggests application for conventional as well as quantum tasks. A detailed analysis of the electronic and magnetic structure of the monomer, on the other hand, suggests that there are three spin states of S = 1, S = 3/2 and S = 2 per monomer which are energetically competitive. We found that while monomer–monomer interactions are very weak, the coupling of monomers via covalent linkers affects both the magnetization and electronic energy levels of monomers. In particular, the isolated monomers prefer a ground state with local spin of S = 1 on Mn atoms and an antiferromagnetically ordered structure while the dimers possess a ground state with local spin of S = 2 on Mn atoms and a ferromagnetically ordered structure. The investigation of the polarizability of both monomer and dimer is examined for antiferromagnetically ordered structures which induces a high dipole moment of 0.08 (a.u.) and 0.16 (a.u.) for monomer and dimer, respectively. The energy of the antiferromagnetic structure is also high compared to other spin-electric molecules. |
| تدمد: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d0cp04455e |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::a4dc8953f8d07e18f78dbe3f16c7ad68 https://doi.org/10.1039/d0cp04455e |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........a4dc8953f8d07e18f78dbe3f16c7ad68 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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| DOI: | 10.1039/d0cp04455e |