The initial application is reported of single-crystal 55Mn NMR spectroscopy, and associated orientation dependence studies, to single-molecule magnets (SMMs). The studies were performed on two members of the Mn12 family of SMMs, [Mn12O12(O2CMe)16(H2O)4].2MeCO2H.4H2O (Mn12-Ac) and [Mn12O12(O2CCH2Br)16(H2O)4].4CH)Cl) (Mn12-BrAc). Single-crystal spectra give a dramatic improvement in the spectral ...

Solid-state nuclear magnetic resonance (NMR) spectroscopy has long been established as offering unique atomic-scale and element-specific insight into the structure, disorder, and dynamics of materials. NMR spectra of quadrupolar nuclei (I > (1)/2) are often perceived as being challenging to acquire and to interpret because of the presence of anisotropic broadening arising from the interaction o...

By single crystal NMR the nuclear quadrupole coupling constants eQ,.h~ (H), the asymmetry parameters >/(H) and the dircetion cosines of the principal axes of the electric field gradient tensors of the H atoms of the two kinds of D 2 0 molecules have been determined at 295 K in RbAl(S04)2 • 1 2 D 2 0 . The results show that the D 2 0 molecules surrounding the ion Al + are "static" within the ...

Nuclear magnetic resonance (NMR) data for graphenes are mainly lacking in the literature. We provide quantitative first-principles quantum-chemical calculations of NMR chemical shifts and shielding anisotropies as well as spin-spin couplings and anisotropies for increasingly large, hexagon-like fragments of graphene, hydrogenated graphene (graphane) and fluorinated graphene (fluorographene). Du...

Relativistic formulas for the electric quadrupole moment of a hydrogenlike atom, induced by the hyperfine interaction, are derived for ns and np1/2 states. Both the magnetic dipole and electric quadrupole hyperfine interactions are taken into account. The formulas are valid for ions with arbitrary nuclear charge and spin. The induced quadrupole moment is compared with the nuclear quadrupole mom...

Nuclear magnetic resonance (NMR) of atomic (129/131)Xe is used as a versatile probe of the structure and dynamics of various host materials, due to the sensitivity of the Xe NMR parameters to intermolecular interactions. The principles governing this sensitivity can be investigated using the prototypic system of interacting Xe atoms. In the pairwise additive approximation (PAA), the binary NMR ...

We performed 121/123Sb-nuclear quadrupole resonance (NQR) measurements on the superconducting (SC) line-nodal material CaSb2 in order to investigate electronic properties normal and SC states from a microscopic point of view. In state, nuclear spin-lattice relaxation rate 1/T1 for Sb(1) site, which is responsible parts, approximately proportional temperature, indicating conventional Fermi liqui...

We report 121 Sb nuclear quadrupole resonance (NQR) measurements on kagome superconductor CsV 3 5 with T c = 2.5 K. NQR spectra split after a charge density wave (CDW) transition at 94 K, which demonstrates commensurate CDW state. The coexistence of the high temperature phase and between 91 K manifests that it is first order transition. exhibits tri-hexagonal deformation lateral shift adjacent ...