Abstract
We present a density functional theory (DFT) study of the electronic and magnetic properties of the Cr\(_8\) molecular ring. The all-electron linearized augmented plane wave method (LAPW) implemented in the Wien2k package and pseudopotential method implemented in SIESTA package are used to calculate the electronic states, exchange coupling parameters of an infinite chain model system of Cr\(_8\). We demonstrate how, under opportune modifications to the ring cycle structure, different one-dimensional chain models can be devised, with the capability of mimicking with good approximation the electronic and magnetic properties of the original Cr\(_8\) molecule. Such models offer an unique opportunity, in virtue of the reduced computational effort, to carry out extensive investigations of a whole set of molecules belonging to the Cr-based molecular rings family.
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Affronte, M., Carretta, S., Timco, G.A., Winpenny, R.E.P.: A ring cycle: studies of heterometallic wheels. Chem. Commun. 18, 1789 (2007)
van Slageren, J., Sessoli, R., Gatteschi, D., Smith, A.A., Helliwell, M., Winpenny, R.E.P., Cornia, A., Barra, A.L., Jansen, A.G.M., Rentschler, E., Timco, G.A.: Magnetic anisotropy of the antiferromagnetic Ring [Cr\(_8\)F\(_8\)Piv\(_{16}\)]. Chem. Eur. J. 8, 277 (2002)
Meier, F., Levy, J., Loss, D.: Quantum computing with spin cluster qubits. Phys. Rev. Lett. 90, 047901 (2003)
Troiani, F., Ghirri, A., Affronte, M., Carretta, S., Santini, P., Amoretti, G., Piligkos, S., Timco, G., Winpenny, R.E.P.: Molecular engineering of antiferromagnetic rings for quantum computation. Phys. Rev. Lett. 94, 207208 (2005)
Baker, M.L., Timco, G.A., Piligkos, S., Mathieson, J.S., Mutka, H., Tuna, F., Kozowski, P., Antkowiak, M., Guidi, T., Gupta, T., Rath, H., Woolfson, R.J., Kamieniarz, G., Pritchard, R.G., Weihe, H., Cronin, L., Rajaraman, G., Collison, D., McInnes, E.J.L., Winpenny, R.E.P.: A classification of spin frustration in molecular magnets from a physical study of large oddnumbered-metal, odd electron rings. Proc. Natl. Acad. Sci. 109, 19113 (2012)
Baker, M.L., Guidi, T., Carretta, S., Ollivier, J., Mutka, H., Gudel, H.U., Timco, G.A., McInnes, E.J.L., Amoretti, G., Winpenny, R.E.P., Santini, P.: Spin dynamics of molecular nanomagnets unravelled at atomic scale by four-dimensional inelastic neutron scattering. Nat. Phys. 8, 906 (2012)
Kozłowski, P., Kamieniarz, G., Antkowiak, M., Tuna, F., Timco, G.A., Winpenny, R.E.P.: Phenomenological modeling of the anisotropic molecular-based ring Cr7Cd. Polyhedron 28, 1852 (2009)
Antkowiak, M., Kozowski, P., Kamieniarz, G., Timco, G.A., Tuna, F., Winpenny, R.E.P.: Detection of ground states in frustrated molecular rings by the in-field local magnetization profiles. Phys. Rev. B 87, 184430 (2013)
Andersen, O.K.: Linear methods in band theory. Phys. Rev. B 12, 3060 (1975)
Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., Luitz, J.: WIEN2k, An Augmented Plane Wave \(+\) Local Orbitals Program for Calculating Crystal Properties. Techn. Universität Wien, Austria (2001). (K. Schwarz, Techn. Universität Wien, Austria)
Bellini, V., Olivieri, A., Manghi, F.: Density-functional study of the Cr\(_8\) antiferromagnetic ring. Phys. Rev. B 73, 184431 (2006)
Bellini, V., Affronte, M.: A density-functional study of heterometallic Cr-based molecular rings. J. Phys. Chem. B 114, 14797 (2010)
Bellini, V., Lorusso, G., Candini, A., Wernsdorfer, W., Faust, T.B., Timco, G.A., Winpenny, R.E.P., Affronte, M.: Propagation of spin information at supra-molecular scale through hetero-aromatic linkers. Phys. Rev. Lett. 106, 227205 (2011)
Ślusarski, T., Brzostowski, B., Tomecka, D., Kamieniarz, G.: Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring. J. Nanosci. Nanotechnol. 11, 9080 (2011)
Brzostowski, B., Lemański, R., Ślusarski, T., Tomecka, D., Kamieniarz, G.: Chromium-based rings within the DFT and FalicovKimball model approach. J. Nanopart. Res. 15, 1528 (2013)
Ordejón, P., Artacho, E., Soler, J.M.: Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B (Rapid Comm.) 53, R10441 (1996)
Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D.: The siesta method for ab initio order-N materials simulation. J. Phys. Condens. Matter 14, 2745 (2002)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)
Tomecka, D., Bellini, V., Manghi, F., Affronte, M., Kamieniarz, G.: Ab-initio study on a chain model of the Cr\(_8\) molecular magnet. Phys. Rev. B 77, 224401 (2008)
Brzostowski, B., Ślusarski, T., Kamieniarz, G.: DFT study of octanuclear molecular chromium-based ring using new pseudopotential parameters. Acta Phys. Pol. A 121, 1115 (2012)
Ślusarski, T., Brzostowski, B., Tomecka, D., Kamieniarz, G.: Application of the package SIESTA to linear models of a molecular chromium-based ring. Acta Phys. Pol. A 118, 967 (2010)
Rohrbach, A., Hafner, J., Kresse, G.: Ab initio study of the (0001) surfaces of hematite and chromia: influence of strong electronic correlations. Phys. Rev. B 70, 125426 (2004)
Liechtenstein, A.I., Katnelson, M.I., Antropov, V.P., Gubanov, V.A.: Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys. J. Magn. Magn. Materials 67, 65 (1987)
McInnes, E.J.L., Piligkos, S., Timco, G.A., Winpenny, R.E.P.: Studies of chromium cages and wheels. Coord. Chem. Rev. 249, 2577 (2005)
Corradini, V., Biagi, R., del Pennino, U., Renzi, V.D., Gambardella, A., Affronte, M., Muryn, C.A., Timco, G.A., Winpenny, R.E.P.: Isolated heterometallic Cr\(_7\)Ni rings grafted on Au(111) surface. Inorg. Chem. 46, 4937 (2007)
Acknowledgments
The calculations were performed on computer facilities granted by the CNR-INFM Iniziativa Trasversale Calcolo Parallelo at the CINECA supercomputing center (Italy), Poznan Supercomputing and Networking Center (Poland) as well as within DECI programme by the PRACE-2IP (FP7/2007-2013) under grant agreement no RI-283493. Support from the Polish MNiSW through the grant No N519 579138 is also acknowledged.
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Bellini, V. et al. (2014). DFT Study of the Cr\(_8\) Molecular Magnet Within Chain-Model Approximations. In: Wyrzykowski, R., Dongarra, J., Karczewski, K., Waśniewski, J. (eds) Parallel Processing and Applied Mathematics. PPAM 2013. Lecture Notes in Computer Science(), vol 8385. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-55195-6_40
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DOI: https://doi.org/10.1007/978-3-642-55195-6_40
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