A5024627660- Fullerene Chemistry and Applications
- Graphene research and applications
- Electron and X-Ray Spectroscopy Techniques
- Boron and Carbon Nanomaterials Research
- Carbon Nanotubes in Composites
- Advanced Chemical Physics Studies
- Molecular Junctions and Nanostructures
- Advanced Electron Microscopy Techniques and Applications
University of Edinburgh
2017-2019
The field of molecular electronics aims at advancing the miniaturization electronic devices, by exploiting single molecules to perform function individual components. A switch is defined as a molecule that displays stability in two or more states (e.g. "on" and "off" involving conductance, conformation etc.) upon application controlled external perturbation, electric otherwise, undergoes reversible change such altered. Previous work has shown multi-state switches with up four six distinct...
We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The of ethylene are done the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at SA3-CASSCF(2,2)/cc-ppVDZ level. signal is calculated independent atom model. find that more sensitive to nuclear wavepacket, hydrogen atoms particular.
PES and STM studies show that the encapsulated Li strongly influences properties of diffuse Li@C<sub>60</sub>SAMO excited states.