First principles studies for the interaction of hydrogen with a Li(100) surface

• Main Authors: Arboleda, Nelson B., Jr., Nobuhara, Kunihiro, Kasai, Hideaki, Dino, Wilson Agerico, Nakanishi, Hiroshi
• 格式: text
• 出版: Animo Repository 2005
• 主題: Absorption; Hydrogen; Lithium; Density functionals; Dissociation; Potential energy surfaces; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/1256; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2255/type/native/viewcontent
• 機構: De La Salle University

We investigate the interaction of molecular/atomic hydrogen with the Li surface. We calculate the potential energy surfaces (PESs) for H2 and the potential energy curves (PECs) for H at symmetric sites on a Li(100) surface within the density functional theory. The PESs results show the dependence of...