Phosphorene quantum dots: synthesis, properties and catalytic applications

Phosphorene quantum dots (PQDs) belong to a new class of zero-dimensional functional nanostructures with unique physicochemical and surface properties in comparison with few-layer phosphorene and other 2D analogues.

Theoretical Basis of Quantum-Mechanical Modeling of Functional Nanostructures

The paper presents an analytical review of theoretical methods for modeling functional nanostructures. The main evolutionary changes in the approaches of quantum-mechanical modeling are described. The foundations of the first-principal theory are considered, including the stationery and time-dependent Schrödinger equations, wave functions, the form of writing energy operators, and the principles of solving equations. The idea and specifics of describing the motion and interaction of nuclei and electrons in the framework of the theory of the electron density functional are presented. Common approximations and approaches in the methods of quantum mechanics are presented, including the Born–Oppenheimer approximation, the Hartree–Fock approximation, the Thomas–Fermi theory, the Hohenberg–Kohn theorems, and the Kohn–Sham formalism. Various options for describing the exchange–correlation energy in the theory of the electron density functional are considered, such as the local density approximation, generalized and meta-generalized gradient approximations, and hybridization of the generalized gradient method. The development of methods of quantum mechanics to quantum molecular dynamics or the dynamics of Car–Parrinello is shown. The basic idea of combining classical molecular modeling with calculations of the electronic structure, which is reflected in the potentials of the embedded atom, is described.

Dual Functionality of Mixed Cu-based Two-Dimensional (2D) Heterostructures Derived from Electronic Wastes

Growing concerns on non-renewable fossil fuel resources and anthropogenic emissions of greenhouse gases have drawn attention to the development of sustainable and renewable energies through the use of functional nanostructures....