First principles characterisation of bio–nano interface

First principles simulation of a ceramic /Metal interface with misfit

The relaxed atomic structure of a model ceramic/metal interface, 222MgO/Cu, is simulated, including lattice constant mismatch, using first principles local-density functional theory plane wave pseudopotential methods. The 399-atom computational unit cell contains 36 O and 49 Cu atoms per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of th...

First-principles study of the SiNx/TiN(001) interface

First-principles study of point defects at a semicoherent interface

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers...

Understanding the Metal–Molecule Interface from First Principles

It is by now well-established that the molecule–metal interface can possess a range of surprising electronic properties that are of intense interest from both the basic science and applied research points of view. Indeed, this is emphasized throughout this book. Identifying and understanding these new properties is a very significant challenge not just for experiment, but also for theory. To a ...

Transferrin Coated Nanoparticles: Study of the Bionano Interface in Human Plasma

It is now well established that the surface of nanoparticles (NPs) in a biological environment is immediately modified by the adsorption of biomolecules with the formation of a protein corona and it is also accepted that the protein corona, rather than the original nanoparticle surface, defines a new biological identity. Consequently, a methodology to effectively study the interaction between n...