First-principles calculations and XPS measurements of gold segregation at the Cu3Au(111) surface

被引：11
作者：
Moreira, Marcos Dionizio [1 ]
Fontes, Giselle N. [2 ]
Niehus, Horst [3 ]
Achete, Carlos A. [4 ,5 ]
Capaz, Rodrigo B. [5 ,6 ]
机构：
[1] Univ Fed Triangulo Mineiro, Inst Ciencias Exatas Nat & Educ, BR-38025180 Uberaba, MG, Brazil
[2] Inst Nacl Metrol Qualidade & Tecnol Inmetro, Diretoria Programas DIPRO, BR-25250020 Duque De Caxias, RJ, Brazil
[3] Humboldt Univ, Inst Phys, D-12489 Berlin, Germany
[4] Univ Fed Rio de Janeiro, PEMM, BR-21945970 Rio De Janeiro, RJ, Brazil
[5] Inst Nacl Metrol Qualidade & Tecnol Inmetro, Div Metrol Mat DIMAT, BR-25250020 Duque De Caxias, RJ, Brazil
[6] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, RJ, Brazil
来源：
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B | 2012年 / 30卷 / 05期
关键词：
ab initio calculations; chemical potential; copper alloys; density functional theory; gold alloys; pseudopotential methods; surface energy; surface segregation; surface states; X-ray photoelectron spectra; ORDER-DISORDER TRANSITION; CU3AU(001) SURFACE; ATOMIC-STRUCTURE; RESONANT RHEED; LOW-INDEX; SCATTERING;
D O I：
10.1116/1.4745891
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
A combination of first-principles calculations based on density-functional theory, pseudopotentials, and x-ray photoelectron spectroscopy (XPS) measurements is used in order to study Au segregation in Cu3Au(111) surfaces. Our theoretical results suggest Au compositions from 50% to 75% in the topmost layer, depending on the chemical potentials of the atomic species. This strong Au segregation is restricted to the topmost surface plane and it is supported by the XPS measurements in a semiquantitative manner.
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页数：5
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