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

• 主要作者: Escaño, Mary Clare Sison
• 格式: text
• 語言: English
• 出版: Animo Repository 2008
• 主題: Density functional theory; Density functionals; Material Science; Physical Sciences and Mathematics
• 在線閱讀: https://animorepository.dlsu.edu.ph/etd_masteral/3729

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-...