Structural transformation of ZnO nanostructures

摘要

Many nanostructures experience structural transformation, either from one type of crystalline structure to another or from one orientation to another orientation within the same crystalline structure. Using a combination of ab initio calculations and analytical formulation, the authors show that such structural transformation is a direct result of surface reconstruction. In particular, the ab initio results show that infinite large ZnO nanoplates and infinite long ZnO nanowires transform from wurtzite to graphitic structure below a critical thickness or diameter. The analytical formulation further shows that nanowires of finite length can go through the same structural transformation at larger critical diameters.