Currently a second year research-master student in Nanotechnologies at the French University Paris-Diderot, Department of Chemistry, I joined the Computational Physics group at the Technion in March 2010 in order to perform a research project as a conclusion of my master's degree, before starting my PhD.
Theoretical Chemistry and Computational Physics in general have been fascinating me since my bachelor in Physical Chemistry because I have been convinced about its powerful potential and extreme usefulness in numerous fields of Science. Improvement and complexification of technologies nowadays make these computational tools essential as much in industry as in fundamental research, as a starting point of any major project.
Since my educationnal background is specialized in materials sciences, I have naturally turned to nanomaterials which so far seem to be a very promising breakthrough. I have been involved in several research projects in this area mainly in theoretical research groups even though in my education I have also been initated into many experimental chemical methods. Details on the studies I have led till this day will be given below...
I am involved now in a computational study about the growth of nanodiamond in an amorphous carbon matrix... ambitious project which could be implicated in the QUANTUM COMPUTER and in QUANTUM CRYPTOGRAPHY. My work is cosupervised by both an experimentalist Rafi Kalish and theoretists Joan Adler and Amihai Silverman. This tight collaboration allow me to be in contact with the experimental world and thus to be aware about its real need from our calculations. I like this idea to apply theory directly to a practical subject and not just to stay abstract. Both theory and experiment have to further Science together, the one correcting lacks of the other.
This current work comes to complete several previous studies and in particular Anastasia Sorkin's PhD thesis. As opposed to their works based on Molecular Dynamics, mine mainly deals with static ab initio calculations founded in particular on the Density Functional Theory.
The principal goal of this study is to visualize the electronic density essentially at the interface between nanodiamond and amorphous carbon. Several properties could stem from it like the bandgap qualitative evolution from the nandiamond core to its amorphous border. Important information on chemical reactivity could also be reached owing to this study, which could be of great interest in the purification of the diamond and amorphous phases, since we are aware about the extreme purity level we need for the targeted electronic applications. Mainly two codes are expected to be used. The first one which will help us in the vizualisation of our results AViz (made in this group) and the second one well known for its performance in solid state calculations VASP.
To this date several technical and administrative problems in VASP software acquisation disturb us in our research but we hope it will settled soon. In the meanwhile we have been busying in looking over possibilities to bypass the VASP problem by other codes like GAMESS. Even if this software is not adapted for solid state calculations it could help us since we are dealing with nanoparticles and not with infinite crystalline systems. Besides, in our case we are studying nanodiamonds inserted in an amorphous carbon mixture and thus we have not to cope with periodic boundaries conditions as implemented in VASP, since an amorphous material has not an infinite ordered structure but is just ordered at the local scale. However one important problem could be the time-demand of such calculations which could be huge for such systems and for those kind of codes unadapted to solids.
Now some pictures of me and some of my friends...