Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters
Proceedings of the third international conference on on Low dimensional structures & devices
Parallel methods and tools for predicting material properties
Computing in Science and Engineering
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The interacting induced dipole polarization model implemented in our program for the calculation of molecular polarizabilities (POLAR) is used for the calculation of the molecular dipole-dipole polarizability ${\overline{\overline{α}}}$. POLAR is tested with Si$_{n}$, Ge$_{n}$ and Ga$_{n}$As$_{m}$ small clusters. The polarizability is an important quantity for the identification of clusters with different numbers of atoms and even for the separation of isomers. The results for the polarizability are in agreement with reference calculations performed with our version of the program PAPID (polarisabilités atomiques par interactions dipolaires) and with reference computations from Dr. J.R. Chelikowsky. The bulk limit for the polarizability is estimated from the Clausius-Mossotti relationship. The polarizability trend for the clusters as a function of size is different from what one might have expected. The clusters are more polarizable than what one might have inferred from the bulk polarizability. Previous experimental work yielded the opposite trend for somewhat larger clusters. At present, the origin of this difference is problematic. One might argue that smaller clusters need not behave like those of intermediate size. The high polarizability of small clusters is attributed to dangling bonds at the surface of the cluster. Indeed, most of the atoms within small clusters reside on the surface. In this respect, semiconductor clusters resemble metallic clusters.