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Type: Artigo de periódico
Title: Effect of light impurities on the electronic structure of copper nanowires
Author: Amorim, EPM
da Silva, EZ
Abstract: Recently an interesting mechanochemical effect was found showing a possibility to produce longer copper atomic chains in nitrogen atmospheres [Amorim and da Silva, Phys. Rev. B 82, 153403 (2010)]. This work presents a systematic and comparative study of the effect of doping with H, B, C, N, O, S, and N-2 impurities to the electronic structure of copper nanowires. It was performed by means of ab initio total energy calculations based on density functional theory, using local density and generalized gradient approximations. All impurities show a sd(z)(2) bond, boron makes a sigma pd(yz) bond, while carbon, oxygen, and sulfur have a strong sigma pd(z)(2) and pi pd(yz) bond. These impurities modify the metallic chain structure of the nanowire and change chain distances in the way that can be observed in electron microscopy experiments. Nitrogen and N-2 also have a strong Phi pd(z)(2) and make a pi pd(xz) bond that is stronger than the other impurities enhancing the size of atomic chains. Small spin anisotropy is introduced through carbon, oxygen, nitrogen, and sulfur doping. Remarks about the electronic states around the Fermi level are presented.
Country: EUA
Editor: Amer Physical Soc
Citation: Physical Review B. Amer Physical Soc, v. 85, n. 15, 2012.
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.85.155407
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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