First principles Investigation on the elastic properties of Mg, Ca, K-decorated planar aluminene

• Main Authors: Villagracia, Al Rey C., Bayasen, Dhan Shemaiah, Pedrosa, Gian Ross, Rillera, Audrey, Ong, Hui Lin, Culaba, Alvin B., David, Melanie Y., Arboleda, Nelson B., Jr.
• Format: text
• Published: Animo Repository 2019
• Subjects: Elasticity; Density functionals
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1613; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2612/type/native/viewcontent
• Institution: De La Salle University

With 2D materials rising as candidates for hydrogen storage media, it is important to understand their mechanical properties. Using density functional theory, this study investigated Mg, Ca, and K as dopants to aluminene to determine their effects on its physical properties. Calculations were carrie...