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

被引：15

作者：

Cuny, Jerome ^{[1
]}

Furet, Eric ^{[1
]}

Gautier, Regis ^{[1
]}

Le Polles, Laurent ^{[1
]}

Pickard, Chris J. ^{[2
]}

de Lacaillerie, Jean-Baptiste d'Espinose ^{[3
]}

机构：

[1] Ecole Natl Super Chim Rennes, CNRS, UMR 6226, F-35708 Rennes 7, France

[2] UCL, Dept Phys & Astron, London WC1E 6BT, England

[3] ESPCI, CNRS, UMR 7615, Lab Physicochim Polymeres & Milieux Disperses, F-75231 Paris 5, France

来源：

CHEMPHYSCHEM | 2009年 / 10卷 / 18期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional calculations; molybdenum; NMR spectroscopy; solid-state structures; transition metals; ELECTRIC-FIELD GRADIENTS; WALLED CARBON NANOTUBES; 1ST PRINCIPLES CALCULATIONS; CHEMICAL-SHIFT CALCULATIONS; TRANSITION-METAL-COMPLEXES; AB-INITIO CALCULATIONS; AUGMENTED-WAVE METHOD; 1ST-PRINCIPLES CALCULATION; C-13; NMR; ABINITIO CALCULATIONS;

D O I：

10.1002/cphc.200900586

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The application of periodic density functional theory-based methods to the calculation of Mo-95 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 Mo-95 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.

引用

页码：3320 / 3329

页数：10

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