title: Modeling of Manganese Atom and Dimer Isolated in Solid Rare Gases: Structure, Stability, and Effect on Spin Coupling.
abstract: Structures and energies of the trapping sites of manganese atom and dimer in solid Ar, Kr, and Xe are investigated within the classical model, which balances local distortion and long-range crystal order of the host and provides a means to estimate the relative site stabilities. The model is implemented with the additive pairwise potential field based on the ab initio and best empirical interatomic potential functions. In agreement with experiment, Mn single substitution (SS) and tetrahedral vacancy (TV) occupation are identified as stable for Ar and Kr, whereas the SS site is only found for Xe. Stable trapping sites of the weakly bound Mn2dimer are shown to be the mergers of SS and/or TV atomic sites. For Ar, (SS + SS) and (TV + TV) sites are close in energy, whereas (SS + TV) site lies higher. The (SS + SS) accommodation is identified as the only stable site in Kr and Xe at low energies. The results are compared with the resonance Raman, electron spin resonance, and absorption spectroscopy data. Reproducing the numbers of stable sites, the calculations tend to underestimate the matrix effect on the dimer vibrational frequency and spin-spin coupling constant. Nonetheless, the level of agreement is found to be informative for tentative assignments of the complex features seen in Mn2matrix isolation spectroscopy.
authors.affiliation: Department of Chemistry, M. V. Lomonosov Moscow State University , Moscow 119991, Russia.
authors.forename: Nadezhda N
authors.initials: NN
authors.lastname: Kleshchina
authors.affiliation: Department of Chemistry, M. V. Lomonosov Moscow State University , Moscow 119991, Russia.
authors.forename: Kseniia A
authors.initials: KA
authors.lastname: Korchagina
authors.affiliation: Department of Chemistry, M. V. Lomonosov Moscow State University , Moscow 119991, Russia.|Skolkovo Institute of Science and Technology , Skolkovo Innovation Center, Building 3, Moscow 143026, Russia.
authors.forename: Dmitry S
authors.initials: DS
authors.lastname: Bezrukov
authors.affiliation: Skolkovo Institute of Science and Technology , Skolkovo Innovation Center, Building 3, Moscow 143026, Russia.
authors.forename: Alexei A
authors.identifier: http://orcid.org/0000-0003-0701-5531
authors.initials: AA
authors.lastname: Buchachenko