Sodium clusters deformation parameter

Figure 1. Photoabsorption cross section for the dipole plasmon in axially deformed sodium clusters, normalized to the number of valence electrons N - The parameters of quadrupole and hexadecapole deformations are given in boxes. The experimental data [39] (triangles) are compared with SRPA results given as bars for RPA states and as the strength function (49) smoothed by the Lorentz weight with A = 0.25 eV. Contribntions to the strength function from p =0 and 1 dipole modes (the latter has twice larger strength) are exhibited by dashed curves. The bars are given in eVA. ...

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. 

An analysis of the most stable isomers of sodium clusters with specific sizes is done through the deformation parameter, Moreover, a comparison of the most stable isomers of lithium and sodium clusters is done through this parameter. The deformation parameters for the most stable Li and Na , clusters with n and m = 2 to 40 are depicted in Figure 11.7. On comparison of the graphs of sodium and lithium clusters, the ones with size 8 is seen to possess e ef = 1 and is nearly of spherical shape. Since the graph depicted in Figure 11.7 does not have many intermediate points, linearity is assumed for extrapolation. Kanhere et al. [31] have employed this parameter for... 

FIG U RE 11.7 The variation in deformation parameter of (a) lithium and (b) sodium clusters with cluster size evaluated for the clusters optimized at B3LYP/6-31+G(4) level of theory. 

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