Chakraborty, A. ; Giri, S. ; Chattaraj, P. K. (2009) Structure, bonding, reactivity and aromaticity of some selected Zn-clusters Journal of Molecular Structure (Theochem), 913 (1-3). pp. 70-79. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.theochem.2009.07.019
Abstract
Geometries of several all-metal clusters with Zn32- as the base are optimized within a B3LYP/6-311+G(d) level of theory. It is analyzed that the stability, bonding, reactivity and aromaticity patterns of such clusters often change drastically in the presence of counter cations like Li+, Na+ or K+ and/or through the substitution of Zn32− units by Be5− or C5H5− rings.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Aromaticity; Metal Clusters; Conceptual DFT; NICS |
| ID Code: | 71168 |
| Deposited On: | 24 Nov 2011 09:24 |
| Last Modified: | 24 Nov 2011 09:24 |
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