Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9829493 | Journal of Crystal Growth | 2005 | 8 Pages |
Abstract
Equilibrium geometries, electronic energies and crystal growth modes of small (ZrO2)n (n⩽6,n=8) clusters have been studied systematically by density functional calculation. Using the ground state structures and electronic energies obtained from our calculations, we found four kinds of structural growth modes (cube-like, ring-like, top-angle-like and chain-like) for (ZrO2)n (n⩽6) clusters. Theoretical analyses of the HOMO-LUMO gaps and the infrared spectra show that the cube-like growth mode prevails, and the peak of about 500 cmâ1 is ascribed to the characteristic vibration of cubic zirconia based on the theoretical and experimental investigation, as well as the previous experimental results.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Shougang Chen, Yansheng Yin, Daoping Wang, Yingcai Liu, Xin Wang,