Designer spin order in diradical nanographenes

A high-spin organic diradical as a spin filter.

Here, in this work we have designed a molecular bridge structure which can be used as a spin filter where the prototypical highly ferromagnetic m-phenylene connected bis(aminoxyl) diradical is used as a bridging fragment between two semi-infinitely widened gold (Au) electrodes along the [100] direction. A state-of-the-art non-equilibrium Green function's (NEGF) method coupled with the density f...

Diradical character from the local spin analysis.

Diradical species are analyzed in light of the local spin analysis. The atomic and diatomic contributions to the overall 〈Ŝ(2)〉 value are used to detect the diradical character of a number of molecular species mostly in their singlet state, for which no spin density exists. A general procedure for the quantification of diradical character for both singlet and triplet states is achieved by using...

SUPPLEMENTARY INFORMATION Diradical character from the local spin analysis

Designer spin systems via inverse statistical mechanics

Robert A. DiStasio, Jr.,1 Étienne Marcotte,2 Roberto Car,1,2,3,4 Frank H. Stillinger,1 and Salvatore Torquato1,2,3,4 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA 2Department of Physics, Princeton University, Princeton, New Jersey 08544, USA 3Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA...

Evidence of benzenoid domains in nanographenes.

Calculations based on density functional theory demonstrate the occurrence of local deformations of the perfect honeycomb lattice in nanographenes to form arrangements, with triangular symmetry, composed of six-membered ring patterns. The formation of these locally regular superstructures, which can be considered as benzenoid-like domains on the 2D graphene lattice, is ascribed to the gain in r...