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Minh-Thu Le

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Open access Aug 2026

A first-principles study on the structural and electronic properties of ZnO clusters

This work presents a first-principles study of the structural, energetic, and electronic properties of (ZnO)n clusters with n =1 ÷ 10. Various low-energy isomers were constructed and fully optimized using density functional theory within the DMol3 framework with the GGA–PBE functional. The most stable geometries were i...

Minh-Thu Le, Quoc-Van Duong · 0 citations

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