Small Transition Metal Cluster Adsorbed on Graphene and Graphene Nanoribbons: A Density Functional Based Tight Binding Molecular Dynamics Study

• Main Authors: Mananghaya, Michael Rivera, Santos, Gil Nonato, Yu, Dennis
• Format: text
• Published: Archīum Ateneo 2018
• Subjects: Binding enthalpy; Density functional theory tight binding; Graphene nanoribbon; Transition metals; Physics
• Online Access: https://archium.ateneo.edu/physics-faculty-pubs/108; https://www.sciencedirect.com/science/article/abs/pii/S1566119918304968?via%3Dihub
• Institution: Ateneo De Manila University

The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge density functional based tight binding method. Results show that the Silver metal adsorbed in the surface of graphene can open its gapless bandstructure. In addition, a single-gated field effect transistor based on Ag-adsorbed on zigzag graphene nanoribbon (zGNR) can act as a potential semiconductor for modern electronic applications. An important feature is that the Ag does not break the structure of zGNR on adsorption. Further, the resulting Ag/zGNR energy band gap is inversely proportional on the dimer lines across its width as predicted by tight-binding calculations.