Fig. 2: Correlating 31P ssNMR spectra with DFT calculations. | Nature Communications

Fig. 2: Correlating 31P ssNMR spectra with DFT calculations.

From: Crystal and electronic facet analysis of ultrafine Ni2P particles by solid-state NMR nanocrystallography

Fig. 2

a From top to bottom: 31P MAS at 14 kHz MAS and static NMR spectra of nanocrystalline Ni2P with mean diameters d \(\approx\) 40, 12, and 4.3 nm. In the mid panel the overlaid spectrum is the relevant MAS spectrum. b From top to bottom: visualization of the phosphorous s-electrons pDOS distribution at the Fermi level \(N({E}_{F}({|s} > ))\), in bulk Ni2P and two slabs with thickness 3.7 and 1.85 nm, respectively, with Ni3P2 terminating layers (0001-A). Lines in red and gray colors are the relevant pDOS contributions from surface and core-bulk-like phosphorous atoms, respectively. The bottom right insert displays the (0001-A) super-cell with 50 atoms (1.85 nm), with the orange and brown spheres representing the surface nickel and phosphorus atoms, while red and gray spheres represent the bulk nickel and phosphorus atoms respectively.

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