Calculation of equilibrium geometries and ionization energies of sodium clusters up to Na8
作者： Jürgen Flad , Hermann Stoll , Heinzwerner Preuss
DOI: 10.1063/1.438710
关键词:
摘要: Using a combination of two methods, pseudopotential scheme and density‐functional approximation for the correlation energy, equilibrium geometries clusters Nan up to n=8 have been studied. The structures small sodium do not show any resemblance metallic lattice. Experimental ionization energies can be reproduced with maximum error 3%; alternancy in their dependence on n is described appropriately explained by means composed Na2 units.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(23)
T. L. Cottrell, The strengths of chemical bonds Butterworths Scientific , Academic Press. ,(1958)
O. Gunnarsson, B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Physical Review B. ,vol. 13, pp. 4274- 4298 ,(1976) , 10.1103/PHYSREVB.13.4274
R. C. Baetzold, R. E. Mack, Calculated properties of copper(I) chloride and sodium clusters Inorganic Chemistry. ,vol. 14, pp. 686- 689 ,(1975) , 10.1021/IC50145A050
André Herrmann, Samuel Leutwyler, Ernst Schumacher, Ludger Wöste, On Metal-Atom Clusters IV. Photoionization thresholds and multiphoton ionization spectra of alkali-metal molecules Helvetica Chimica Acta. ,vol. 61, pp. 453- 487 ,(1978) , 10.1002/HLCA.19780610141
O. Gunnarsson, J. Harris, R. O. Jones, Muffin-tin orbitals and the total energy of atomic clusters Physical Review B. ,vol. 15, pp. 3027- 3038 ,(1977) , 10.1103/PHYSREVB.15.3027
R.L. Martin, E.R. Davidson, Electronic structure of the sodium trimer Molecular Physics. ,vol. 35, pp. 1713- 1729 ,(1978) , 10.1080/00268977800101291
A.C. Roach, P. Baybutt, Potential curves of alkali diatomic molecules and the origins of bonding anomalies Chemical Physics Letters. ,vol. 7, pp. 7- 10 ,(1970) , 10.1016/0009-2614(70)80234-2
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
A. Gelb, K.D. Jordan, R. Silbey, The electronic structure of small clusters of sodium Chemical Physics. ,vol. 9, pp. 175- 182 ,(1975) , 10.1016/0301-0104(75)80127-3
R. Janoschek, Wellenmechanische strukturuntersuchung am Li4 Journal of Molecular Structure. ,vol. 6, pp. 283- 287 ,(1970) , 10.1016/0022-2860(70)90011-6