First principles calculation on bonding of PT-Fe overlayer and its effects on PT-surface reactivity

• المؤلف الرئيسي: Escaño, Mary Clare Sison
• التنسيق: text
• اللغة: English
• منشور في: Animo Repository 2008
• الموضوعات: Density functional theory; Density functionals; Material Science; Physical Sciences and Mathematics
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/etd_masteral/3729
• المؤسسة: De La Salle University

First principles spin-polarized total energy calculations using density functional theory (DFT) within generalized gradient approximation (GGA) were performed to investigate the electronic structure of Pt monolayer on Fe(001) and the bonding at Pt-Fe and its effect on O atom chemisorption. Layer-by-...