|Phone:||+49 711 685-67704|
|Fax:||+49 711 685-63658|
|Email:||adbibek _at_ icp.uni-stuttgart.de|
Institute for Computational Physics
My research work involves quantum mechanical simulation of carbon nano-structures mainly, Diamondoids. Diamondoids are nanocaged diamond with hydrogen termination. We modify these diamondoids by means of doping and functionalization. We inviestigate 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 diamondoid based self-assembled monolayers on various metal stubstrates and investigate the emission properties using time dependent density functional theory (TDDFT).
Towards double-functionalized small diamondoids:selective electronic band-gap tuning, Nanotechnology (2014) (accepted)
Promoting the assembly of carbon onions: an atomisticsapproach, Phys. Status Solidi A 211, No. 2, 277-287 (2014)