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Size‐induced structural transition in ZnO prismatic nanoparticles
Author(s) -
Tuoc Vu Ngoc,
Huan Tran Doan
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147356
Subject(s) - wurtzite crystal structure , materials science , homo/lumo , chemical physics , nanoparticle , density functional theory , electronic structure , structural stability , polar , crystallography , nanotechnology , molecule , hexagonal crystal system , chemistry , computational chemistry , physics , organic chemistry , structural engineering , astronomy , engineering
We report a first‐principles study on several series of zinc oxide prismatic nanoparticles (NPs) with triangular and hexagonal cross‐section geometries and various diameters up to 2.4 nm. Structural and electronic properties of the NPs are calculated using density functional theory, focusing on the effects induced by the surfaces reconstruction and the quantum sizes of the structures. We have observed a transition from the rocksalt structure for short NPs to the wurtzite structure for long NPs. These two structures are found to correspond to two mechanisms of surface stabilization, which are also observed in short and long NPs. For short NPs, the surfaces are stabilized by merging two polar facets of each layer into one while for long NPs, an “effective charge transfer” between two outer base surfaces is the key mechanism for surface stabilization. Effects of sizes and surfaces on electronic properties of the structures, e.g ., the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, are examined to support the discussion of the structural transition and the polar surface stability.