|Phone:||+49 711 685-63613|
|Fax:||+49 711 685-63658|
|Email:||adbibek _at_ icp.uni-stuttgart.de|
Institute for Computational Physics
My research work involves the quantum mechanical study of Diamondoids. Diamondoids are nanocaged diamond with hydrogen termination. We modify these diamondoids by means of doping and functionalization. We investigate the stability of these modified diamondoids and probe the electronic structure of these molecules under the framework of Density Functional Theory (DFT) using SIESTA. We also study the carbene based self-assembled monolayers (SAMs) of diamondoids on various metal substrates and investigate their mechanical and electronic properties using VASP. The bonding characteristics and the adsorption properties of these SAMs are investigated as well as the morphology of the modified surfaces. Furthermore, in view of their nanotechnological applications we probe the emission properties of these modified diamondoids using time dependent density functional theory (TDDFT).
B. Adhikari, M. Fyta, Towards double-functionalized small diamondoids: selective electronic band-gap tuning, Nanotechnology 26 (2015) 035701
B. Adhikari, B. Muthuraman, C. Mathioudakis, M. Fyta, Promoting the assembly of carbon onions: an atomistics approach, Phys. Status Solidi A 211, No. 2, 277-287 (2014)