Abstract
We report a structural, electronic and magnetic analysis of minimal MnnS clusters, n = 1–13, from ab initio calculations. Total geometry optimizations were performed by considering compact manganese clusters, doped with a single sulphur atom. The doping was added to the cluster by considering substitution, interstitial and adsorbed positions. To further investigate the influence of the sulphur doping on the magnetic properties of manganese clusters, we performed non collinear magnetic calculations within the local spin density approximation (LSDA) for the exchange-correlation. We find that the electronic properties can be better controlled when the cluster is doped with a sulphur atom, and less size dependent. There are no differences in the magnetic properties of doped and non-doped clusters, except for n=7 and 8, in which the total magnetic moment per atom are smaller in doped clusters.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R.P. Andres, T. Bein, M. Dorogi, S. Feng, J.I. Henderson, C.P. Kubiak, W. Mahoney, R.G. Osifchin, R. Reifenberger, Science 272, 1323 (1996)
M. Haruta, Catal. Today 36, 153 (1997)
A. Sanchez, S. Abbet, U. Heiz, W.D. Schneider, H. Häkkinen, R.N. Barnett, U. Landman, J. Phys. Chem. A 103, 9573 (1999)
K.I. Sugawara, F. Sobott, A.B. Vakhtin, J. Chem. Phys. 118, 7808 (2003)
X. Ding, Z. Li, J. Yang, J.G. Hou, Q. Zhu, J. Chem. Phys. 121, 2558 (2004)
C. Majumder, H. Mizuseki, Y. Kawazoe, J. Chem. Phys. 118, 9809 (2003)
P.J. Ziemann, A.W. Castleman, Phys. Rev. B 46, 13480 (1992)
M.B. Knickelbein, Phys. Rev. Lett. 86, 5255 (2001)
M.B. Knickelbein, Phys. Rev. B 70, 014424 (2004)
S.N. Khanna, B.K. Rao, P. Jena, M. Knickelbein, Chem. Phys. Lett. 378, 374 (2003)
G.L. Gutsev, M.D. Mochena, C.W. Bauschlicher, J. Phys. Chem. A 110, 9758 (2006)
Y.N. Xie, J.A. Blackman, Phys. Rev. B 73, 214436 (2006)
M. Kabir, A. Mookerjee, D.G. Kanhere, Phys. Rev. B 73, 224439 (2006)
D. Chu, G.G. Kenning, R. Orbach, Phys. Rev. Lett. 72, 3270 (1994)
E. Dagotto, in The Physics of Manganites and Related Compounds, Springer Series in Solid-State Sciences, Vol. 136 (2003)
J.R. Friedman, M.P. Sarachik, J. Tejada, R. Ziolo, Phys. Rev. Lett. 76, 3830 (1996)
W. Wensdorfer, N. Aliaga-Alcalde, D.N. Hendrickson, G. Christou, Nature 416, 406 (2002)
R. Sessoli, D. Gatteschi, A. Caneshi, M.A. Novak, Nature 365, 141 (1993)
K.M. Mertes, Y. Suzuki, M.P. Sarachik, Y. Myasoedov, H. Shtrikman, E. Zeldov, E.M. Rumberger, D.N. Hendrickson, G. Christou, Solid State Commun. 127, 131 (2003)
C.A. Baumann, R.J. Van Zee, S.V. Bhat, W. Weltner, J. Chem. Phys. 78, 190 (1983)
J.R. Lombardi, B. Davids, Chem. Rev. 102, 2431 (2002)
S.Y. Yin, R. Moro, X.S. Xu, W.A. de Heer, Phys. Rev. Lett. 98, 113401 (2007)
M. Kabir, D.G. Kanhere, A. Mookerjee, Phys. Rev. B 73, 075210 (2006)
M. Kabir, D.G. Kanhere, A. Mookerjee, Phys. Rev. B 75, 214433 (2007)
J. Mejía-López, A.H. Romero, M.E. Garcia, J.L. Morán-López, Phys. Rev. B 74, 140405(R) (2006)
Y.S. Ma, H.C. Yao, W.J. Hua, S.H. Li, Y.Z. Li, L.M. Zheng, Inorg. Chim. Acta 360, 1645 (2007)
S. Mukhopadhyay, S.K. Mandal, S. Bhaduri, W.H. Armstrong, Chem. Rev. 104, 3981 (2004)
J. Mejía-López, A.H. Romero, M.E. Garcia, J.L. Morán-López, Phys. Rev. B 78, 1 (2008)
R.J. Van Zee, C.A. Baumann, S.V. Bhat, W. Weltner, J. Chem. Phys. 76, 5636 (1982)
V.S. Stepanyuk, L. Niebergall, R.C. Longo, W. Hergert, P. Bruno, Phys. Rev. B 70, 075414 (2004)
J.M. Seminario, C.E. De La Cruz, P.A. Derosa, J. Am. Chem. Soc. 123, 5616 (2001)
C. Majumder, A.K. Kandalam, P. Jena, Phys. Rev. B 74, 205347 (2006)
A. Salomon, D. Cahen, S. Lindsay, J. Tomfohr, V.B. Engelkes, C.D. Frisbie, Adv. Mater. 15, 1881 (2003)
E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J.M. Soler, Phys. Stat. Sol. B 215, 809 (1999)
1.60 and 1.60 a.u. has been used for S, with an electronic configuration of 3s23p4 and 1.50, 1.50 and 1.30 a.u. has been used for Mn with an electronic configuration 3s23p63d5
L.M. Sandratskii, P.G. Guletskii, J. Phys. F: Metal Phys. 16, L43 (1986)
R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989)
R.G. Parr, W. Yang, Am. Chem. Soc. 106, 4049 (1984)
R.S. Mulliken, J. Chem. Phys. 23, 1833 (1955)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Mejía-López, J., Pinto, J. & Romero, A. Effect of sulphur doping on manganese clusters: an ab initio study. Eur. Phys. J. D 50, 45–52 (2008). https://doi.org/10.1140/epjd/e2008-00187-x
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjd/e2008-00187-x