Research

1.     Development of fast local orbital MD DFT FIREBALL code (www.fireball-dft.org)

  - Using > 20 groups including USA, Germany, Switzerland, France, Spain, Argentina, China etc.

  - Novel non-adiabatic molecular dynamics scheme

  - Large scale DFT simulation up to thousands of atoms or ns time scale (see e.g. review article)

2.     Theoretical description of Scanning Probe Microscopy

  - Understanding atomic contrast in nc-AFM/STM (e.g. PRL(2011) and Viewpoint in Physics)

  - Single atom chemical identification (Nature(2007); ACS Nano(2012))

  - Novel mechanism of single atom manipulations on semiconductor surfaces (Science(2008), PRL(2007))

  - Atomic contrast in KPFM (PRL(2009))

  - Dissipative mechanism at atomic scale (PRL(2006))

  - Fundamental relation between the conductance and the binding force (PRL(2011) and IOP LabTalk)

3.     Experimental investigation of surface and nanostructures by means of advanced UHV Scanning Probe Microscopy (simultaneous nc-AFM/STM; KPFM)

  - Single atom chemical identification (ACS Nano(2012))

  - Molecular recognition on semiconductor surfaces (ACS Nano (accepted 2013) and here)

  - Understanding interaction mechanism between C60 and graphene/SiC (PRB2012)

  - nc-AFM/STM instrument development  (X-talk, Qplus sensors)

4.     Experimental and theoretical studies of the mechanical and the transport properties of nanostructures and molecular junctions

   - Enhanced chemical reactivity of gold nanowires (PRL (2006))

   - Unusual conductance modulation by a probe proximity (PRL(2008))  

   - Simultaneous 3D force, current and KPFM measurements on a single acetophenone/Si(100) junction