Fundamental Gaps in Cr_{8}, Cr_{7}Ni and Cr_{7}Cd Molecules

• Authors: B. Brzostowski , M. Wojciechowski , G. Kamieniarz
• Languages of publication: EN

Abstracts

EN

In this paper we investigate fundamental gaps of three octametallic Cr-based molecular rings Cr_{8}F_{8}(Piv)_{16}, Cr_{7}NiF_{8}(Piv)_{16} and Cr_{7}CdF_{8}(Piv)_{16} using the SIESTA package. We find that for the ground-state antiferromagnetic configurations, the gap of the homometallic ring is significantly higher than those of the heterometallic rings. In addition, the HOMO and LUMO orbitals are plotted and discussed.

Keywords

EN

71.15.Mb; 31.15.E-; 71.10.-w

Discipline

• 31.15.E-: Density-functional theory
• 71.10.-w: Theories and models of many-electron systems
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 1
• Pages: 234-235

Dates

published

2014-07

Contributors

author

B. Brzostowski

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

author

M. Wojciechowski

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

author

G. Kamieniarz

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

References

• [1] D. Gatteschi, R. Sessoli, J. Villain, Molecular nanomagnets, Oxford University Press, Oxford, 2006
• [2] L. Kronik, T. Stein, S. Refaely-Abramson, R. Baer, J. Chem. Theory Comput. 8, 1515 (2012), doi: 10.1021/ct2009363
• [3] S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3 (2008), doi: 10.1103/RevModPhys.80.3
• [4] T. Ślusarski, B. Brzostowski, D. Tomecka, G. Kamieniarz, J. Nanosci. Nanotechnol. 11, 9080 (2011), doi: 10.1166/jnn.2011.4300
• [5] B. Brzostowski , T. Ślusarski, G. Kamieniarz, Acta Phys. Pol. A 121, 1115 (2012)
• [6] B. Brzostowski, R. Lemański, T. Ślusarski, D. Tomecka, G. Kamieniarz, J. Nanopart. Res. 15, 1528 (2013), doi: 10.1007/s11051-013-1528-2
• [7] H. Mera, K. Stokbro, Phys. Rev. B 79, 125109 (2009), doi: 10.1103/PhysRevB.79.125109
• [8] A. Cehovin, H. Mera, J.H. Jensen, K. Stokbro, T.B. Pedersen, Phys. Rev. B 77, 195432 (2008), doi: 10.1103/PhysRevB.77.195432
• [9] X. Andrade, A. Aspuru-Guzik, Phys. Rev. Lett. 107, 183002 (2011), doi: 10.1103/PhysRevLett.107.183002
• [10] J.M. Soler, E. Artacho, J.D. Gale, A. García,J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002), doi: 10.1088/0953-8984/14/11/302
• [11] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [12] V. Bellini, A. Olivieri, F. Manghi, Phys. Rev. B 73, 184431 (2006), doi: 10.1103/PhysRevB.73.184431
• [13] V. Bellini, M. Affronte, J. Phys. Chem. B 114, 14797 (2010), doi: 10.1021/jp107544z

Identifiers

DOI

10.12693/APhysPolA.126.234