Phosphorene and Black Phosphorus: The 31P NMR View.,The Journal of Physical Chemistry Letters

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Phosphorene and Black Phosphorus: The 31P NMR View.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-08-21 , DOI: 10.1021/acs.jpclett.9b01788
Francesca Martini _{1,

2} , Silvia Borsacchi ₂ , Giovanni Barcaro ₃ , Maria Caporali ₄ , Matteo Vanni _{4,

5} , Manuel Serrano-Ruiz ₄ , Marco Geppi _{1,

2} , Maurizio Peruzzini ₄ , Lucia Calucci ₂

Affiliation

This work aims at characterizing for the first time the 31P spin interactions determining the nuclear magnetic resonance (NMR) properties of solid black phosphorus (bP) and of its few-layer exfoliated form (fl-bP). Indeed, the knowledge of these properties is still very poor, despite the great interest received by this layered phosphorus allotrope and its exfoliated 2D form, phosphorene. By combining density functional theory (DFT) calculations and solid-state NMR experiments on suspensions of fl-bP nanoflakes and on solid bP, it has been possible to characterize the 31P homonuclear dipolar and chemical shift interactions, identifying the network of 31P nuclei more strongly dipolarly coupled and highlighting two kinds of magnetically nonequivalent 31P nuclei. These results add an important missing piece of information to the fundamental chemico-physical knowledge of bP and support future extensive applications of NMR spectroscopy to the characterization of phosphorene-based materials.

中文翻译：

磷和黑磷：31P NMR视图。

这项工作旨在首次表征31P自旋相互作用，以确定固体黑磷（bP）及其几层剥落形式（fl-bP）的核磁共振（NMR）特性。的确，尽管这种层状磷同素异形体及其剥离的2D形式磷烯引起了人们的极大兴趣，但对这些性质的了解仍然很贫乏。通过将密度泛函理论（DFT）计算和对fl-bP纳米薄片的悬浮液以及固体bP的固态NMR实验相结合，可以表征31P同核偶极子和化学位移相互作用，从而更强地识别31P核的网络偶极耦合并突出显示两种磁性不等价的31P原子核。

更新日期：2019-08-14

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