Dopant-dopant and dopant-vacancy complexes in diamond can be utilised in quantum computers, single-photon emitters, high-precision magnetic field sensing and nanophotonic devices. While some dopant-vacancy (e.g. N-V centre) complexes are well-studied, research on other dopant/vacancy clusters is focused mainly on defect detection, with minimal investigation into their electronic features or...
Accuracy and sophistication of in silico models of structure, internal dynamics and cohesion of molecular materials at finite-temperatures has evolved over time. It has become possible to perform ab initio predictions of polymorphism of crystals of small molecules with a qualitative accuracy. Obviously, it is essential to properly capture all the non-covalent interactions within the lattice of...
Molecular dynamics (MD) simulations at all-atom resolution provide valuable insights into the relationship between atomic-scale structures and the macroscopic properties of materials. In this study, we performed MD simulations on a broad set of aprotic ionic liquids (ILs) to assess whether incorporating atomic polarizability into the force field enhances the accuracy and reliability of...
