A theoretical study on the intercalation and diffusion of AlF in graphite: its application in rechargeable batteries.

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent. We discuss the most stable configuration of the AlF molecule in graphite for stage-2 and stage-1 and the diffusion study of the molecule, the migration pathways and the energy barriers. Our results show an average voltage of 3.

Electronic transport in a graphene single layer: application in amino acid sensing.

We modeled a type of field-effect transistor device based on graphene for the recognition of amino acids with a potential application in the building of a protein sequencer. The theoretical model used was a combination of density functional theory (DFT) with the non-equilibrium Green's function (NEGF) in order to describe the coherent transport in molecular devices. First, we studied the physisorption of each amino acid on a graphene sheet and we reported the adsorption energy, the adsorption distances, the equilibrium configuration and the charge transfer of ten amino acids that can be considered as representative of all of the amino acids: histidine (His), alanine (Ala), aspartic acid (Asp), tyrosine (Tyr), arginine (Arg), glutamic acid (Glu), glycine (Gly), phenylalanine (Phe), proline (Pro) and lysine (Lys).