Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring

• Authors: T. Ślusarski , B. Brzostowski , D. Tomecka , G. Kamieniarz
• Languages of publication: EN

Abstracts

EN

We investigate for the first time the electronic and magnetic properties of the linear models of Cr_8F_8(Piv)_{16} molecular ring using the SIESTA package. In the first step the proper values of the SIESTA parameters and the optimal basis set needed for the convergence of the total energy are established. Next the estimates of the magnetic coupling J confirming the previous density functional theory calculations are presented.

Keywords

EN

75.50.Xx; 71.15.Mb; 73.22.-f; 75.30.Et

Discipline

• 75.30.Et: Exchange and superexchange interactions(see also 71.70.Gm Exchange interactions)
• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 75.50.Xx: Molecular magnets

• Journal: Acta Physica Polonica A
• Year: 2010
• Volume: 118
• Issue: 5
• Pages: 967-968

Dates

published

2010-11

Contributors

author

T. Ślusarski

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

author

B. Brzostowski

• Institute of Physics, University of Zielona Góra, Prof. Z. Szafrana 4a, 65-516 Zielona Góra, Poland

author

D. Tomecka

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

author

G. Kamieniarz

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

References

• 1. P. Ordejón, E. Artacho, J.M. Soler, Phys. Rev. B (Rapid Commun.) 53, R10441 (1996)
• 2. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys., Condens. Matter 14, 2745 (2002)
• 3. D.M. Tomecka, V. Bellini, F. Troiani, F. Manghi, G. Kamieniarz, M. Affronte, Phys. Rev. B 77, 224401 (2008)
• 4. V. Corradini, F. Moro, R. Biagi, V. De U. Renzi, del Pennino, V. Bellini, S. Carretta, P. Santini, V.A. Milway, G. Timco, R.E.P. Winpenny, M. Affronte, Phys. Rev. B 79, 144419 (2009)
• 5. V. Bellini, A. Olivieri, F. Manghi, Phys. Rev. B 73, 184431 (2006)
• 6. J. Cano, R. Costa, S. Alvarez, E. Ruiz, J. Chem. Theory Comput. 3, 782 (2007)
• 7. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 8. A.D. Becke, Phys. Rev. A 38, 3098 (1988)
• 9. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)
• 10. S. Carretta, J. van Slageren, T. Guidi, E. Liviotti, C. Mondelli, D. Rovai, A. Cornia, A.L. Dearden, F. Carsughi, M. Affronte, C.D. Frost, R.E.P. Winpenny, D. Gatteschi, G. Amoretti, R. Caciuffo, Phys. Rev. B 67, 094405 (2003)
• 11. G. Kamieniarz, P. Kozłowski, G. Musiał, W. Florek, M. Antkowiak, M. Haglauer, A. Caramico, D'Auria, F. Esposito, Inorg. Chim. Acta 361, 3690 (2008)
• 12. P. Kozłowski, G. Kamieniarz, M. Antkowiak, F. Tuna, G.A. Timco, R.E.P. Winpenny, Polyhedron 28, 1852 (2009)
• 13. S. Piligkos, H. Weihe, E. Bill, F. Neese, H. El Mkami, G.M. Smith, D. Collison, G. Rajaraman, G.A. Timco, R.E.P. Winpenny, E.J.L. McInnes, Chem. Eur. J. 15, 3152 (2009)

Identifiers

DOI

10.12693/APhysPolA.118.967