skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First crystal structures of oxo-bridged [Cr III Ta V ] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core

Abstract

The vibrational, electronic, structural and magnetic properties of dinuclear compounds with a Cr–O–Ta bridge were validated with DFT calculations.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [3];  [4]; ORCiD logo [5];  [2]
  1. Ruđer Bošković Institute, 10000 Zagreb, Croatia
  2. Institut des Sciences Chimiques de Rennes, UMR CNRS 6226, Université de Rennes 1, 35042 Rennes, France
  3. Department of Physics, Faculty of Science, University of Zagreb, 10000 Zagreb, Croatia
  4. Jožef Stefan Institute, 1000 Ljubljana, Slovenia
  5. National High Magnetic Field Laboratory, Florida State University, Tallahassee, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1439905
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
New Journal of Chemistry
Additional Journal Information:
Journal Name: New Journal of Chemistry Journal Volume: 42 Journal Issue: 13; Journal ID: ISSN 1144-0546
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Androš Dubraja, Lidija, Jurić, Marijana, Lafargue-Dit-Hauret, William, Pajić, Damir, Zorko, Andrej, Ozarowski, Andrew, and Rocquefelte, Xavier. First crystal structures of oxo-bridged [Cr III Ta V ] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core. United Kingdom: N. p., 2018. Web. doi:10.1039/C8NJ01493K.
Androš Dubraja, Lidija, Jurić, Marijana, Lafargue-Dit-Hauret, William, Pajić, Damir, Zorko, Andrej, Ozarowski, Andrew, & Rocquefelte, Xavier. First crystal structures of oxo-bridged [Cr III Ta V ] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core. United Kingdom. doi:10.1039/C8NJ01493K.
Androš Dubraja, Lidija, Jurić, Marijana, Lafargue-Dit-Hauret, William, Pajić, Damir, Zorko, Andrej, Ozarowski, Andrew, and Rocquefelte, Xavier. Mon . "First crystal structures of oxo-bridged [Cr III Ta V ] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core". United Kingdom. doi:10.1039/C8NJ01493K.
@article{osti_1439905,
title = {First crystal structures of oxo-bridged [Cr III Ta V ] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core},
author = {Androš Dubraja, Lidija and Jurić, Marijana and Lafargue-Dit-Hauret, William and Pajić, Damir and Zorko, Andrej and Ozarowski, Andrew and Rocquefelte, Xavier},
abstractNote = {The vibrational, electronic, structural and magnetic properties of dinuclear compounds with a Cr–O–Ta bridge were validated with DFT calculations.},
doi = {10.1039/C8NJ01493K},
journal = {New Journal of Chemistry},
number = 13,
volume = 42,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 21, 2019
Publisher's Accepted Manuscript

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Structure validation in chemical crystallography
journal, January 2009

  • Spek, Anthony L.
  • Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155
  • DOI: 10.1107/S090744490804362X

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Crystal structure refinement with SHELXL
journal, January 2015

  • Sheldrick, George M.
  • Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8
  • DOI: 10.1107/S2053229614024218

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Polyoxometalates: Building Blocks for Functional Nanoscale Systems
journal, March 2010

  • Long, De-Liang; Tsunashima, Ryo; Cronin, Leroy
  • Angewandte Chemie International Edition, Vol. 49, Issue 10, p. 1736-1758
  • DOI: 10.1002/anie.200902483

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
journal, January 2006