Formation of Al13I-: evidence for the superhalogen character of Al13.
作者： Denis E Bergeron , A Welford Castleman Jr , Tsuguo Morisato , Shiv N Khanna
关键词: Atomic physics 、 Electronic structure 、 Superatom 、 Charge density 、 Atom 、 Chemical physics 、 Cluster (physics) 、 Chemistry 、 Ab initio quantum chemistry methods 、 Halogen 、 Ion
摘要: Al 13 – is a cluster known for the pronounced stability that arises from coincident closures of its geometric and electronic shells. We present experimental evidence very stable corresponding to I . Ab initio calculations show features structurally unperturbed core region high charge density on aluminum vertex opposite iodine atom. This ionically bound magic can be understood by considering has an structure reminiscent halogen Comparisons polyhalides provide sound explanation our chemical observations.
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B. K. Rao, S. N. Khanna, P. Jena, Designing New Materials Using Atomic Clusters Journal of Cluster Science. ,vol. 10, pp. 477- 491 ,(1999) , 10.1023/A:1021948806958
R. E. Leuchtner, A. C. Harms, A. W. Castleman, Aluminum cluster reactions The Journal of Chemical Physics. ,vol. 94, pp. 1093- 1101 ,(1991) , 10.1063/1.460716
A. Mañanes, F. Duque, F. Méndez, M. J. López, J. A. Alonso, Analysis of the bonding and reactivity of H and the Al13 cluster using density functional concepts Journal of Chemical Physics. ,vol. 119, pp. 5128- 5141 ,(2003) , 10.1063/1.1597673
Xi Li, Lai-Sheng Wang, Experimental search and characterization of icosahedral clusters: Al 12 X − ( X = C , G e , S n , Pb ) Physical Review B. ,vol. 65, pp. 153404- ,(2002) , 10.1103/PHYSREVB.65.153404
Brian T Cooper, Denise Parent, Steven W Buckner, Oxidation reactions and photochemistry of aluminum cluster anions (Al3− to Al23−) Chemical Physics Letters. ,vol. 284, pp. 401- 406 ,(1998) , 10.1016/S0009-2614(97)01432-2
Chia‐Yen Cha, G. Ganteför, W. Eberhardt, The development of the 3p and 4p valence band of small aluminum and gallium clusters The Journal of Chemical Physics. ,vol. 100, pp. 995- 1010 ,(1994) , 10.1063/1.466582
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
A. W. Castleman, K. G. Weil, S. W. Sigsworth, R. E. Leuchtner, R. G. Keesee, Considerations of the rates and lifetimes of intermediate complexes for the association of various ligands to metal ions: Ag+ and Cu+ Journal of Chemical Physics. ,vol. 86, pp. 3829- 3835 ,(1987) , 10.1063/1.451941
Koblar Jackson, Mark R. Pederson, Accurate forces in a local-orbital approach to the local-density approximation. Physical Review B. ,vol. 42, pp. 3276- 3281 ,(1990) , 10.1103/PHYSREVB.42.3276
G. L. Gutsev, Electronic structure of XYZ−trihalide anions (X, Y, Z = Cl, Br, I) Journal of Structural Chemistry. ,vol. 30, pp. 733- 737 ,(1990) , 10.1007/BF00763792