First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)-Reference-Cited by-同舟云学术

First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)

Published:2021 Issue:1 Volume:23 Page:470-486
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ludwig Martin¹²³⁴,Hillebrecht Harald¹²³⁴⁵^ORCID

Affiliation:

1. Institut für Anorganische und Analytische Chemie

2. Albert-Ludwigs-Universität

3. 79104 Freiburg

4. Germany

5. Freiburger Materialforschungszentrum FMF

Abstract

This study reports on solid-state nuclear magnetic resonance spectra under magic angle spinning conditions of the rhombohedral structures α-B and B₁₂P₂ together with parameter sets from first principles calculations on α-B and B₁₂X₂ (X = P, As, O).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP04061D

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