Copper Deposition and Growth over ZnO Nonpolar (1010) and (1120) Surfaces: A Density Functional Theory Study

Citations Over TimeTop 20% of 2009 papers

Abstract

Density functional calculations have been performed on initial copper deposition and its growth over ZnO nonpolar (10 (1) over bar0) and (11 (2) over bar0) surfaces. On (10 (1) over bar0), our results demonstrate that copper atoms first interact with dangling bonds or bonding orbital above ZnO. As the deposition increases, they form a zigzag structure along U-shaped gaps, then the surface layers fluctuate, and finally they develop into three-dimensional clusters on the surface. On (11 (2) over bar0), we show that copper atoms also initially interact with dangling bonds. As the deposition increases, however, they form strips in the U-shaped gaps, then surface layers, and finally two-dimensional cages. In either case, our results fit well with experimental observations. Our results also indicate that the bonding of copper with ZnO substrate and that among adsorbed copper atoms are competitive, in the sense that copper (3d(10)4s(1)) has limited bonding ability. Further, our results indicate that some copper atoms that strongly interact with ZnO become positively charged.

Related Papers

• → Harmonic indices of polyhex zigzag TUZC₆[m;n] nanotube and nanotori(2020)11 cited
• → Linear instability of a zigzag pattern(2015)16 cited
• → MORSE REDUCTION FOR ZIGZAG COMPLEXES(2014)6 cited
• → Calculating optical transition energies in semiconducting zigzag SWCNTs(2017)2 cited
• → Direct trajectory simulation on the growth of carbon nanotubes(2002)4 cited