Baruah, Tunna ; Kanhere, D. G. ; Zope, Rajendra R. (2001) Topological study of charge densities of impurity doped small Li clusters Physical Review A, 63 (6). 063202_1-063202_8. ISSN 1050-2947
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Official URL: http://pra.aps.org/abstract/PRA/v63/i6/e063202
Related URL: http://dx.doi.org/10.1103/PhysRevA.63.063202
Abstract
A topological analysis of charge densities in LinMg and LinBe clusters for n=1-6 is presented. LinBe clusters show a stronger bonding of the Li atoms with Be, as compared to LinMg clusters. The topology of the density shows that direct bonds between Li and impurity atoms have some closed-shell nature. Li-Li bonds are observed for clusters n<~4 in LinMg series, while for n>~5, the Li atoms form bonds only with the impurity atom. The bonds in some of the clusters seem to be strained. In contrast to Mg, the direct bonding of Be atom with the host indicates the tendency of Be to become trapped.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Physical Society. |
ID Code: | 16233 |
Deposited On: | 15 Nov 2010 14:00 |
Last Modified: | 03 Jun 2011 06:48 |
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