Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound

Abstract

The metamagnetism of sulfur–nitrogen heterocyclic BDTMe material is interpreted in terms of the Boltzman-population of states and tuned by weak antiferromagnetic interactions within its 3D ferromagnetic topology.

Magnetic coupling and spin ordering in bisdithiazolyl, thiaselenazolyl, and bisdiselenazolyl molecular materials

“…78–80 Note that the B3LYP functional has been widely used in the characterisation of these materials proving to give consistent and reliable results. 31,65,81…”

“…[78][79][80] Note that the B3LYP functional has been widely used in the characterisation of these materials proving to give consistent and reliable results. 31,65,81 The magnetic topology is then defined using all relevant J AB interactions, and the minimal magnetic model that reproduces the properties of the crystal is next selected. Different magnetic models will be explored to obtain the energy spectrum by full diagonalisation of the appropriate Heisenberg Hamiltonian (see ESI Section 2 † for further discussion).…”

Design Considerations for Oligo(p-phenyleneethynylene) Organic Radicals in Molecular Junctions

“…Beyond serving as a means to understand molecular function with certain applications in mind, single-molecule junctions also provide a highly appealing view into how molecules behave under unusual conditions, i.e., in nonequilibrium and possibly exposed to additional stimuli such as light, (static) electrical or magnetic fields, or mechanical control. − Molecules display particularly rich behavior when they feature unpaired spins, as present in many transition-metal complexes and in organic radicals. − In the past few years, such molecules have been in increasing focus of single-molecule break-junction experiments with nonmagnetic electrodes, and in particular, their response to magnetic fields, , Kondo properties, − and shot noise resulting from spin correlations , have been studied. Radicals adsorbed on graphene were also found to enhance the conductance and the Seebeck coefficient of graphene nanoconstrictions based on first-principles simulations …”

Design Considerations for Oligo(p-Phenyleneethynylene) Organic Radicals in Molecular Junctions

“…Beyond serving as a means to understand molecular function with certain applications in mind, single-molecule junctions also provide a highly appealing view into how molecules behave under unusual conditions, i.e., in nonequilibrium and possibly exposed to additional stimuli such as light, (static) electrical or magnetic fields, or mechanical control [12][13][14][15][16][17][18][19]. Molecules display particularly rich behavior when they feature unpaired spins, as present in many transition metal complexes and in organic radicals [20][21][22][23][24][25][26][27][28][29][30]. In the past few years, such molecules have been more and more in the focus of single-molecule break junction experiments with nonmagnetic electrodes, and in particular their response to magnetic fields [11,31], Kondo properties [32][33][34][35] and shot noise resulting from spin correlations [36,37] have been studied.…”