Ontology highlight
ABSTRACT:
SUBMITTER: Lunghi A
PROVIDER: S-EPMC5625570 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
Chemical science 20170731 9
We perform a systematic investigation of the spin-phonon coupling leading to spin relaxation in the prototypical mononuclear single molecule magnet [(tpa<sup>Ph</sup>)Fe]<sup>-</sup>. In particular we analyze in detail the nature of the most relevant vibrational modes giving rise to the relaxation. Our fully <i>ab initio</i> calculations, where the phonon modes are evaluated at the level of density functional theory and the spin-phonon coupling by mapping post-Hartree-Fock electronic structures ...[more]