Enhanced magnetic moments of alkali metal coated Sc clusters: New magnetic superatoms
作者： Kalpataru Pradhan , J. Ulises Reveles , Prasenjit Sen , S. N. Khanna
DOI: 10.1063/1.3367722
关键词:
摘要: It is shown that the magnetic moments of Sc atoms can be significantly enhanced by combining them with alkali atoms. We present results first principles electronic structure calculations ScNan (1≤n≤12) clusters indicate a ScNa12 cluster consisting atom surrounded 12 Na forming compact icosahedral has spin moment 3μB three times an isolated atom. This unusual behavior analyzed in terms filling supershells 1S, 1P,… controlled nature and size more localized 3d orbitals hybridize weakly sp orbitals. even larger could attained controlling relative position 1P, states. Indeed, our studies large five ScK12 ScCs12 clusters, which adopt half-filled configuration, while are stabilized filled 1S2, 1P6, 2S2 shells, features making as new superatoms.
scitation.org
core.ac.uk
harvard.edu
aip.org
sci-hub.se 参考文章(21)
Haiying He, Ravindra Pandey, J. Ulises Reveles, Shiv N. Khanna, Shashi P. Karna, Highly efficient (Cs8V) superatom-based spin-polarizer Applied Physics Letters. ,vol. 95, pp. 192104- ,(2009) , 10.1063/1.3259646
J. Ulises Reveles, Andreas M. Köster, Geometry optimization in density functional methods. Journal of Computational Chemistry. ,vol. 25, pp. 1109- 1116 ,(2004) , 10.1002/JCC.20034
Thierry Leininger, Andreas Nicklass, Wolfgang Küchle, Hermann Stoll, Michael Dolg, Andreas Bergner, The accuracy of the pseudopotential approximation: non-frozen-core effects for spectroscopic constants of alkali fluorides XF (X = K, Rb, Cs) Chemical Physics Letters. ,vol. 255, pp. 274- 280 ,(1996) , 10.1016/0009-2614(96)00382-X
S. Neukermans, E. Janssens, Z. F. Chen, R. E. Silverans, P. v. R. Schleyer, P. Lievens, Extremely Stable Metal-Encapsulated AlPb 10 + and AlPb 12 + Clusters: Mass-Spectrometric Discovery and Density Functional Theory Study Physical Review Letters. ,vol. 92, pp. 163401- ,(2004) , 10.1103/PHYSREVLETT.92.163401
Ewald Janssens, Sven Neukermans, Peter Lievens, Shells of electrons in metal doped simple metal clusters Current Opinion in Solid State & Materials Science. ,vol. 8, pp. 185- 193 ,(2004) , 10.1016/J.COSSMS.2004.09.002
Matthias Brack, The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches Reviews of Modern Physics. ,vol. 65, pp. 677- 732 ,(1993) , 10.1103/REVMODPHYS.65.677
Patrizia Calaminici, Florian Janetzko, Andreas M Köster, Roberto Mejia-Olvera, Bernardo Zuniga-Gutierrez, None, Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems. Journal of Chemical Physics. ,vol. 126, pp. 044108- 044108 ,(2007) , 10.1063/1.2431643
Andrey Lyalin, Andrey V. Solov’yov, Walter Greiner, Structure and magnetism of lanthanum clusters Physical Review A. ,vol. 74, pp. 043201- ,(2006) , 10.1103/PHYSREVA.74.043201
J. Ulises Reveles, Peneé A. Clayborne, Arthur C. Reber, Shiv N. Khanna, Kalpataru Pradhan, Prasenjit Sen, Mark R. Pederson, Designer magnetic superatoms Nature Chemistry. ,vol. 1, pp. 310- 315 ,(2009) , 10.1038/NCHEM.249
J. U. Reveles, S. N. Khanna, P. J. Roach, A. W. Castleman, Multiple valence superatoms. Proceedings of the National Academy of Sciences of the United States of America. ,vol. 103, pp. 18405- 18410 ,(2006) , 10.1073/PNAS.0608781103