MESP-guided method

The first subsection presents the electrostatics-based method of building sodium clusters and further the MTA-based method of optimization. Following sections furnishes a geometrical analysis on the best isomer with specific size through deformation parameter and statistical distance analyses. Further, the MESP-guided method is validated by comparing the resulting structures with those reported in the literature. 

FIGURE 11.1 An illustration of the MESP-guided method for building Na clusters. The MESP isosurface is shown at -0.022 a.u. (if not indicated otherwise) evaluated at B3LYP/6-31 + G(d) level of theory. 

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