Bibek Adhikari

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Bibek Adhikari
PhD student
Phone:+49 711 685-63613
Fax:+49 711 685-63658
Email:adbibek _at_
Address:Bibek Adhikari
Institute for Computational Physics
Universität Stuttgart
Allmandring 3
70569 Stuttgart


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 their electronic structure 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 GAMESS and ORCA.


  • B. Adhikari, G. Sivaraman, M. Fyta.
'Diamondoid-based molecular devices and their electronic transport properties (under review)'
  • A. Natterer, B. Adhikari, M. Fyta.
'Complexes of carbene-functionalized diamondoids and metal atoms: electronic properties (under review)'
  • B. Adhikari, S. Meng, M. Fyta.
' Carbene-mediated self-assembly of diamondoids on metal surfaces'
Nanoscale, (2016) DOI: 10.1039/C5NR08709K
  • B. Adhikari, M. Fyta.
' Towards double-functionalized small diamondoids: selective electronic band-gap tuning'
Nanotechnology 26, 035701 (2015)
  • B. Adhikari, B. Muthuraman, C. Mathioudakis, M. Fyta.
' Promoting the assembly of carbon onions: an atomistic approach'
Phys. Status Solidi A 211, No. 2, 277-287 (2014)