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Journal of Structural Chemistry

2010 year, number 6

Local and electronic structure of free NaCl clusters as the cluster size function: Analysis by XANES and DFT methods

G. ??. Yalovega, V. A. Shmatko, A. V. Soldatov
Keywords: free clusters, X-ray absorption spectroscopy, electron density functional theory, geometric optimization
Pages: 1109-1113


Changes in the atomic and electronic structures of free NaCl clusters as the cluster size function are analyzed based on density functional theory and the finite difference method. It is shown that the geometric atomic structure of clusters distorts more with decreasing size. Along with this, an increase in the HOMO-LUMO gap is observed.