Direct correlation between the 31P MAS NMR response and the electronic structure of some Transition-Metal Phosphides
BERNARDI, Jerome
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
BOYANOV, Simeon
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
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Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
BERNARDI, Jerome
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
BOYANOV, Simeon
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
MONCONDUIT, Laure
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
DOUBLET, Marie-Liesse
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
< Reduce
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
Language
en
Article de revue
This item was published in
Journal of Physical Chemistry C. 2008, vol. 112, n° 51, p. 20481-20490
American Chemical Society
English Abstract
A series of binary transition metal phosphides (Ni3P, Ni12P5, Ni2P, Ni5P4, NiP, NiP2, FeP, FeP2, FeP4, VP2, CoP) were investigated by solid state 31P MAS NMR, leading to rather different lineshapes, shifts, relaxation ...Read more >
A series of binary transition metal phosphides (Ni3P, Ni12P5, Ni2P, Ni5P4, NiP, NiP2, FeP, FeP2, FeP4, VP2, CoP) were investigated by solid state 31P MAS NMR, leading to rather different lineshapes, shifts, relaxation times, and temperature-dependences. The electronic structures of these compounds were computed using various DFT codes, based either on plane waves PAW potentials (VASP), or on all-electron basis sets in the FPLAPW formalism (Wien2K). Depending on the electronic features of the phosphide, self-interaction corrected formalisms (DFT+U or PBE0 hybrid functional) were also used to reach a better description of the electronic ground state and to establish a correlation with the shape and the nature of the NMR signals. As a result of the analysis, the main categories are diamagnetic compounds (FeP4, NiP2) and metallic ones, either real (VP2) or with some electronic localisation in band tails (Ni12P5, Ni2P, Ni5P4, NiP), or with spin-polarized conduction bands (CoP, FeP). FeP2 appears somewhat ambiguous, both based on the various computational results and on the NMR characteristics. Besides, FeP4 is the only compound for which very clear J couplings resulting from P-P bonds were observed.Read less <
Origin
Hal imported