DFT study of hydrogen adsorption on Al13 clusters

Molecular Simulation

Volumn 31, Issue 6-7, 2005, Pages 475-481

  Yarovsky, Irene ^a   Goldberg, Alexander ^b  

^a RMIT UNIVERSITY   (Australia)

^b ACCELRYS INC   (United States)

Author keywords

Aluminum clusters; Density functional theory; Hydrogen adsorption; Hydrogen storage

Indexed keywords

ABSORPTION; ADSORPTION; ALUMINUM; BINDING ENERGY; DISSOCIATION; IONIZATION; ISOMERS; ISOTOPES; MOLECULAR BEAMS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ALUMINUM CLUSTERS; ENERGY BARRIERS; HYDROGEN ADSORPTION; HYDROGEN STORAGE;

HYDROGEN;

EID: 22144453223     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020412331337041     Document Type: Conference Paper

References (35)

1. Y. Kawazoe, K. Ohno, T. Kondow (Eds). Clusters and Nanomaterials, Springer (2002).
2. M. Moskovits (Ed.). Metal Clusters, Willey and Sons (1986).
3. H. Haberland (Ed.). Clusters of Atoms and Molecules: Theory, Experiment and Clusters of Atoms, Springer Series in Chemical Physics, Vol. 52, Springer Verlag (1995).
4. B.K. Rao, P. Jena. Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis. J. Chem. Phys., 111, 1890 (1999).
5. M.F. Jarrold, J.E. Bower. Mobilities of metal cluster ions: Aluminum and the electronic shell model. J. Chem. Phys., 98, 2399 (1993).
6. W.A. de Heer, W.D. Knight, M.Y. Chou, M.L. Cohen. Electronic shell structure and metal-clusters. Solid State Phys., 40, 93 (1987).
7. W. Ekardt. Dynamical polarizability of small metal particles: Self-consistent spherical jellium background model. Phys. Rev. Lett., 52, 1925 (1984).
8. M. Brack. The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches. Rev. Mod. Phys., 65, 677 (1993).
9. R. Alrichs, S.D. Elliott. Clusters of aluminum, a density functional study. Phys. Chem. Chem. Phys., 1, 13 (1999).
10. W.A. de Heer, W.D. Knight, M.Y. Chou. Electronic shell structure and metal-clusters. Solid State Phys., 40, 93 (1987).
11. J.A. Alonso, M.J. Lopez, L.M. Molina, F. Duque, A. Mananes. Conditions for the self-assembling of cluster materials. Nanotechnology, 13, 253 (2002).
12. A. Martinez, A. Vela, D.R. Salahub, P. Calaminici, N. Russo. Aluminum clusters. A comparison between all electron and model core potential calculations. J. Chem. Phys., 101, 10677 (1994).
13. n. J. Chem. Phys., 99, 1194 (1993).
14. u ground state of aluminum dimmer. Chem. Phys. Lett., 155, 430 (1989).
15. 13. Science, 304, 84 (2004).
16. 12 clusters. Phys. Rev. A, 58, 383 (1998).
17. 77 cluster. Nature, 387, 379 (1997).
18. R.E. Leuchtner, A.C. Harms, A.W. Castleman. Thermal metal cluster anion reactions: Behavior of aluminum clusters with oxygen. J. Chem. Phys., 91, 2753 (1989).
19. R.E. Leuchtner, A.C. Harms, A.W. Castleman. Aluminum cluster reactions. J. Chem. Phys., 94, 1093 (1991).
20. 13H: a building block of a new type of cluster material? Chem. Phys. Lett., 301, 546 (1999).
21. S.N. Khanna, P. Jena. Designing ionic solids from metallic clusters. Chem. Phys. Lett., 219, 479 (1994).
22. m). Chem. Phys. Lett., 231, 499 (1994).
23. m). J. Chem. Phys., 95, 7061 (1991).
24. B. Delley. Density Functional Theory: A Tool for Chemitsry, J.M. Seminario, P. Politzer (Eds), Amsterdam, The Nerthelands (1995).
25. B. Delley. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem Phys., 92, 508 (1990).
26. A.D. Becke. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys., 88, 2547 (1988).
27. C. Lee, W. Yang, R.G. Parr. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37 (1988).
28. G. Herzberg, Van Nostrand, New York, 1955. Molecular Spectra & Molecular Structure. I. Spectra of Diatomic Molecules.
29. H. Kawamura, V. Kumar, Q. Sun, Y. Kawazoe. Magic behavior and bonding nature in hydrogenated aluminum clusters. Phys. Rev. B, 65, 45406 (2001).
30. 3 Version 3.0, Accelrys Inc., San Diego, USA.
31. J. Andzelm, King-Smith, G. Fitzgerald. Geometry optimization of solids using delocalized internal coordinates. Chem. Phys. Lett., 335, 321 (2001).
32. T.A. Halgren, W.N. Lipscomb. The synchronous-transit method for determining reaction pathways and locating molecular transition states. Chem. Phys. Lett., 49, 225 (1977).
33. F. Dukue, A. Mananes. Stability and electronic properties of pure aluminum clusters. Eur. Phys. J. D, 9, 223 (1999).
34. S.N. Khanna, P. Jena. Reactivity of hydrogen with open and closed shell clusters. Chem. Phys. Lett., 218, 383 (1994).
35. US Department of Energy Report on the Basic Energy Sciences Workshop on Hydrogen Production, Storage, and Use. Basic Research Needs for the Hydrogen Economy, May 13-15, 2003