NMR data for the paper "Experimental and computational 11B NMR comparative study of MOVPE-grown rhombohedral and bulk hexagonal boron nitride"

Experiments 11B_static_hBN.fid 11B ssNMR spectrum of hBN crystals, with d1 = 900 s, 8 scans, MAS rate = 0 kHz 11B_static_rBN.fid 11B ssNMR spectrum of rBN layer, with d1 = 30 s, 8 scans, MAS rate = 0 kHz 11B_rBN_d1_10.fid 11B MAS ssNMR spectrum of the rBN layer, acquired with Hahn echo, with MAS = 20 kHz, d1 = 10 s, 128 scans 11B_hBN_d1_900.fid 11B MAS ssNMR spectrum of hBN crystals, acquired with Hahn echo, with MAS = 20 kHz, d1 = 900 s, 8 scans 11B_hBN_d1_30.fid 11B MAS ssNMR spectrum of hBN crystals, acquired with Hahn echo, with MAS = 20 kHz, d1 = 30 s, 32 scans 11B_hBN_d1_10.fid 11B MAS ssNMR spectrum of hBN crystals, acquired with Hahn echo, with MAS = 20 kHz, d1 = 10 s, 128 scans 11B_satrec_rBN.fid 11B MAS NMR Saturation recovery experiment for rBN layer, MAS = 15 kHz, d1 from 0.5 s to 1200 s, 1 scan, optimized with Hahn Echo 11B_satrec_hBN.fid 11B MAS NMR Saturation recovery experiment for hBN crystals, MAS = 15 kHz, d1 from 0.5 s to 5500 s, 1 scan, optimized with Hahn Echo 11B_CPMAS_hBN nt = 50000, MAS rate = 10 kHz, contact time = 900 µs, d1 = 3 s, γB1 = 24.142 kHz 11B_CPMAS_rBN nt = 22000, MAS rate = 10 kHz, contact time = 900 µs, d1 = 3 s, γB1 = 24.142 kHz SOLA fits SOLA_FIT_rBN_d1_10.csv A fit (in sola, Topspin) of an experimental spectrum (11B_rBN_G411_Hahn_echo_20kHz_d1_10_nt_128.csv) of the rBN layer SOLA_FIT_hBN_d1_10.csv A fit (in sola, Topspin) of an experimental spectrum (11B_hBN_Hahn_echo_20kHz_d1_10_nt_128.csv) of hBN crystals Theoretical spectra (CASTEP) CASTEP_DFT_BN_monolayer_LB300_GB350.csv Simulated spectrum of a BN monolayer, obtained basing on quadrupolar parameters calculated in CASTEP, with LB = 300 Hz and GB = 350 Hz CASTEP_DFT_rBN_LB300_GB350.csv Simulated spectrum of rhombohedral boron nitride (rBN) , obtained basing on quadrupolar parameters calculated in CASTEP, with LB = 300 Hz and GB = 350 Hz CASTEP_DFT_rBN_LB_400_GB_650.csv Simulated spectrum of rhombohedral boron nitride (rBN) , obtained basing on quadrupolar parameters calculated in CASTEP, with LB =400 Hz and GB = 650 Hz CASTEP_DFT_hBN_LB_300_GB_350.csv Simulated spectrum of hexagonal boron nitride (hBN) , obtained basing on quadrupolar parameters calculated in CASTEP, with LB = 300 Hz and GB = 350 Hz CASTEP output files NMR_hBN.magres MAGRES file for hBN model structure, for energy cutoff 700 eV and k-point spacing 0.04 Å-1 NMR_rBN.magres MAGRES file for rBN model structure, for energy cutoff 700 eV and k-point spacing 0.04 Å-1 NMR_hBN_monolayer.magres MAGRES file for a hBN monolayer, for energy cutoff 700 eV and k-point spacing 0.04 Å-1