Endohedral Cluster of Li10O with Td Symmetry

Jesus Centeno; Renato Contreras; Patricio Fuentealba

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Endohedral Cluster of Li10O with Td Symmetry

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A detailed numerical study of several isomers of the Li10 cluster has been done. The analysis of the electronic localization function and the analysis of energy diagrams revealed the existence of one cluster with an inner space capable to suit a heteroatom. The perfect candidate is the Li10O cluster due to the experimental evidence of the Li6O4+ core, the same core present in Li10O. In order to check the thermodynamic stability of this cluster, an analysis of its dissociation channels has been done. The IR and UV-vis spectra have been calculated to help in the further identification of this new cluster.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第48期|13451-13456|共6页
作者
Jesus Centeno; Renato Contreras; Patricio Fuentealba;
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作者单位

Departamento de Fisica, Facultad de Ciencias, UniVersidad de Chile,Las Palmeras 3425, Santiago de Chile, Chile;

Departamento de Quimica, Facultad de Ciencias, UniVersidad de Chile,Las Palmeras 3425, Santiago de Chile, Chile;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Cluster; Symmetry; study;

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Endohedral Cluster of Li10O with Td Symmetry

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