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- Title
Local and electronic structure of free NaCl clusters as the cluster size function: Analysis by XANES and DFT methods.
- Authors
Yalovega, G.; Shmatko, V.; Soldatov, A.
- Abstract
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.
- Subjects
ATOMIC structure; ELECTRONIC structure; MICROCLUSTERS; SALT; PARTICLE size determination; X-ray absorption near edge structure; DENSITY functionals
- Publication
Journal of Structural Chemistry, 2010, Vol 51, Issue 6, p1070
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1007/s10947-010-0164-2