Theoretical study on clusters of magnesium

作者: Andreas Köhn , Florian Weigend , Reinhart Ahlrichs

DOI: 10.1039/B007869G

关键词:

摘要: … BP-86 is well suited for the treatment of metal clusters, e.g. for aluminium 8 and sodium 26 clusters and, as will be shown below, for magnesium clusters… In Mg n clusters, on the other …

参考文章(24)
Oliver Treutler, Reinhart Ahlrichs, Efficient molecular numerical integration schemes Journal of Chemical Physics. ,vol. 102, pp. 346- 354 ,(1995) , 10.1063/1.469408
Carlo Adamo, Matthias Ernzerhof, Gustavo E. Scuseria, The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional Journal of Chemical Physics. ,vol. 112, pp. 2643- 2649 ,(2000) , 10.1063/1.480838
I Baraille, C Pouchan, M Causà, F Marinelli, Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium Journal of Physics: Condensed Matter. ,vol. 10, pp. 10969- 10977 ,(1998) , 10.1088/0953-8984/10/48/017
Timothy J. Lee, Alistair P. Rendell, Peter R. Taylor, Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters Journal of Chemical Physics. ,vol. 92, pp. 489- 495 ,(1990) , 10.1063/1.458570
Rüdiger Bauernschmitt, Reinhart Ahlrichs, STABILITY ANALYSIS FOR SOLUTIONS OF THE CLOSED SHELL KOHN-SHAM EQUATION Journal of Chemical Physics. ,vol. 104, pp. 9047- 9052 ,(1996) , 10.1063/1.471637
M.Y. Chou, Marvin L. Cohen, Ab initio study of the structural properties of magnesium Solid State Communications. ,vol. 57, pp. 785- 788 ,(1986) , 10.1016/0038-1098(86)90175-4
Reinhart Ahlrichs, Filipp Furche, Stefan Grimme, Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166] Chemical Physics Letters. ,vol. 325, pp. 317- 321 ,(2000) , 10.1016/S0009-2614(00)00654-0
Karin Eichkorn, Oliver Treutler, Holger Öhm, Marco Häser, Reinhart Ahlrichs, Auxiliary basis sets to approximate Coulomb potentials principles and practice of constraint programming. ,vol. 240, pp. 283- 290 ,(1995) , 10.1016/0009-2614(95)00621-A
Karin Eichkorn, Florian Weigend, Oliver Treutler, Reinhart Ahlrichs, Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Theoretical Chemistry Accounts. ,vol. 97, pp. 119- 124 ,(1997) , 10.1007/S002140050244
Alexei Matveev, Markus Staufer, Markus Mayer, Notker R�sch, Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals International Journal of Quantum Chemistry. ,vol. 75, pp. 863- 873 ,(1999) , 10.1002/(SICI)1097-461X(1999)75:4/5<863::AID-QUA51>3.0.CO;2-T