First principle calculation of missing-row reconstructed (110) surfaces of noble metals

• Main Author: Nduwimana, Alexis
• Format: Others
• Published: DigitalCommons@Robert W. Woodruff Library, Atlanta University Center 2001
• Online Access: http://digitalcommons.auctr.edu/dissertations/3771; http://digitalcommons.auctr.edu/cgi/viewcontent.cgi?article=5294&context=dissertations

The purpose of this thesis is to calculate the surface energy for the (1 x n) reconstructed (110) surfaces of noble metals. The calculation was done using a code called VASP (Vienna Ab-initio Simulation Package). The code uses the Density Functional Theory to study the electronic structures of materials. By computing the surface energy of the missing-row reconstructed (110) surfaces of Au, we observe that the (1x2) structure has the lowest energy. For Pt, the (1x2) and the (1x3) structures have close surface energies. For Ir, the (331) configuration is found to have the lowest energy. The multilayer relaxation of those noble metal surfaces and the surface energy exhibited the same behavior. The change in the charge projection of the top layer can be used to explain the surface energy trend.