Add to ORKGThe electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied
The relationship between electronic structure, electronic conductivity properties and crystal struct...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...
The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molec...
The tight binding band electronic structures of the molecular conductors X[M(dmit)2]2 (X = TTF, (CH3...
The tight binding band electronic structures of the molecular conductors X[M(dmit)2]2 (X = TTF, (CH3...
We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecu...
The novel nickel complex with the extended-TTF dithiolate ligand [ Ni(tmdt)$_{2}$] (tmdt=trimethy...
The novel nickel complex with the extended-TTF dithiolate ligand [ Ni(tmdt)$_{2}$] (tmdt=trimethy...
The metal-organic framework (MOF) is a large family of nanomaterials with tunable structural and ele...
International audienceDensity functional theory (DFT) and ab initio computations are applied to exam...
Interactions between transition metal atoms, nickel, titanium, palladium and gold and (3,3), (4,2), ...
Recent progress in the application of first principles theory to the electronic structure of transit...
Molecular wires are covalently bonded to gold electrodes—to form metal–molecule–metal junctions—by f...
The relationship between electronic structure, electronic conductivity properties and crystal struct...
The relationship between electronic structure, electronic conductivity properties and crystal struct...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...
The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molec...
The tight binding band electronic structures of the molecular conductors X[M(dmit)2]2 (X = TTF, (CH3...
The tight binding band electronic structures of the molecular conductors X[M(dmit)2]2 (X = TTF, (CH3...
We have studied the electronic structure of Cu(tmdt)2, a material related to single-component molecu...
The novel nickel complex with the extended-TTF dithiolate ligand [ Ni(tmdt)$_{2}$] (tmdt=trimethy...
The novel nickel complex with the extended-TTF dithiolate ligand [ Ni(tmdt)$_{2}$] (tmdt=trimethy...
The metal-organic framework (MOF) is a large family of nanomaterials with tunable structural and ele...
International audienceDensity functional theory (DFT) and ab initio computations are applied to exam...
Interactions between transition metal atoms, nickel, titanium, palladium and gold and (3,3), (4,2), ...
Recent progress in the application of first principles theory to the electronic structure of transit...
Molecular wires are covalently bonded to gold electrodes—to form metal–molecule–metal junctions—by f...
The relationship between electronic structure, electronic conductivity properties and crystal struct...
The relationship between electronic structure, electronic conductivity properties and crystal struct...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...
Analysis of the DFT calculated electron density distributions of the first-row transition metal (TM)...