title: Hydrogenated graphene and hydrogenated silicene: computational insights.
abstract: Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen. Our calculations predict that H atoms bind much more strongly to silicene than to graphene. The adsorbed H atoms tend to cooperatively stabilize each other leading to a two-dimensional nucleation and growth mechanism. The different structural and electronic modifications induced by H in fully functionalized graphene and silicene (known as graphane and silicane) are also explained. Finally, the electronic properties of defective graphane with multiple hydrogen vacancies are investigated. Engineering the vacancies in graphane offers a way to modify the electronic properties of this material.
authors.affiliation: The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste (Italy).
authors.forename: Manh-Thuong
authors.initials: MT
authors.lastname: Nguyen
authors.affiliation: School of Engineering Physics, Hanoi University of Science and Technology, Hanoi 100000 (Vietnam). phong.phamnam@hust.edu.vn.
authors.forename: Pham Nam
authors.initials: PN
authors.lastname: Phong
authors.affiliation: National Center for Technological Progress, Ministry of Science and Technology, Hanoi 100000 (Vietnam).
authors.forename: Nguyen Duc
authors.initials: ND
authors.lastname: Tuyen
keywords: computational chemistry; density functional theory; graphene; hydrogen; silicene