Structure refinement of CsNO3(II) by coupling of 14N MAS NMR experiments with WIEN2k DFT calculations

Zhou, Bing; Giavani, Tania; Bildsøe, Henrik; Skibsted, Jørgen; Jakobsen, Hans J.

doi:10.1016/j.cplett.2004.12.015

Cited by 40 publications

(85 citation statements)

References 15 publications

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“…Theoretical Full-Potential Linear Augmented Plane-Wave (FP LAPW) modeling has gained popularity for the calculation and prediction of electronic and other properties for solids with periodic boundary conditions (Winkler et al 1996;Bryant et al 1999;Sherriff and Zhou 2004;Zhou and Sherriff 2004;Zhou et al 2005Zhou et al , 2007Hansen et al 2006). For this full-potential and all-electron method, the exchange and correlation effects are treated in the densityfunctional theory (DFT) using the generalized gradient approximation (GGA).…”

Section: Dft Calculations and Spectral Simulationsmentioning

confidence: 99%

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Zhou

Sun

Yao³

et al. 2012

Phys Chem Minerals

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Borates consisting of diverse fundamental building blocks (FBB) formed from complex polymerization of planar triangular [B/ 3 ] groups and tetrahedral [B/ 4 ] groups, where / = O and OH, provide an excellent opportunity for investigation of correlations between the NMR parameters and local structures. However, previous studies suggested that the 11 B NMR parameters in borates are insensitive to local structural environments other than the B coordination number, in contrast to those documented for 29 Si, 23 Na and 27 Al in silicates, and no correlation between 11 B chemical shifts and the sum of bond valences has been established for borate minerals with hydroxyl groups or molecular water in the structures. In this study, high-resolution NMR spectra have been acquired at the ultra high field of 21 T as well as at 14 T for selected borate and borosilicate minerals, and have been used to extract high-precision NMR parameters by using combined ab initio theoretical calculations and spectral simulations. These new NMR parameters reveal subtle correlations with various structural characters, especially the effects of the 11 B chemical shifts from the bridging oxygen atom(s), site symmetry, symmetry of FBB, the sum of bond valences, as well as the next-nearest-neighbor cations and hydrogen bonding. Also, these results provide new insights into the shielding mechanism for 11 B in borate and borosilicate minerals. In particular, this study demonstrates that the small variation in 11 B chemical shifts can still be used to probe the local structural environments and that the established correlations can be used to investigate the structural details in borates and amorphous materials.

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Section: Dft Calculations and Spectral Simulationsmentioning

confidence: 99%

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Zhou

Sun

Yao³

et al. 2012

Phys Chem Minerals

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“…[34,35] This all-electron (AE) approach has also proved its efficiency in calculating precisely the eigenvalues as well as eigenvectors of EFG tensors. [36][37][38][39][40] Opposite to the linear methods, the projector augmentedwave (PAW) formalism has more recently been developed within the pseudo-potential (PP) framework. [41] Its application to a range of structural problems demonstrated its equivalent accuracy as well as its higher computational efficiency.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Calculations of ⁹⁵Mo NMR Parameters in Solid‐State Compounds

Cuny¹,

Furet²,

Gautier³

et al. 2009

ChemPhysChem

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The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

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“…In a study of caesium nitrate, the authors used density functional theory (DFT) calculations to refine the crystal structure in light of the measured 14 N EFG parameters [113]. The three different nitrate ions in the asymmetric unit cell give rise to three sets of overlapping sidebands, which were fitted to a simulation using a single set of (average) 14 N parameters.…”

Section: Broadband Excitationmentioning

confidence: 99%

Direct detection of nitrogen-14 in solid-state NMR spectroscopy

O’Dell¹

2011

Progress in Nuclear Magnetic Resonance Spectroscopy

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Structure refinement of CsNO3(II) by coupling of 14N MAS NMR experiments with WIEN2k DFT calculations

Cited by 40 publications

References 15 publications

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Density Functional Theory Calculations of ⁹⁵Mo NMR Parameters in Solid‐State Compounds

Direct detection of nitrogen-14 in solid-state NMR spectroscopy

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Structure refinement of CsNO3(II) by coupling of 14N MAS NMR experiments with WIEN2k DFT calculations

Cited by 40 publications

References 15 publications

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations

Density Functional Theory Calculations of 95Mo NMR Parameters in Solid‐State Compounds

Direct detection of nitrogen-14 in solid-state NMR spectroscopy

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Density Functional Theory Calculations of ⁹⁵Mo NMR Parameters in Solid‐State Compounds