Rational design of 2D materials is crucial for the realization of their profound implications in
energy and environmental fields. The past decade has witnessed significant developments …

Solid catalysts are very useful functional materials, which are used in 90% of industrial
processes. The most important are the supported ones. In these catalysts, nanoparticles of …

The surface energy is a fundamental property of the different facets of a crystal that is crucial
to the understanding of various phenomena like surface segregation, roughening, catalytic …

Nucleation theory provides a powerful tool for growth modeling of a variety of objects: from
liquid droplets to thin solid films and biological structures. Theoretical approaches based on …

A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …

The tremendous interest in nanoscale structures such as quantum dots (zero-dimension)
and wires (quasi-one-dimension) stems from their size-dependent properties. One …

This introductory chapter provides a brief survey on the development of epitaxial growth
techniques and points out tasks for the epitaxy of device structures. Starting from early …

The work function is a fundamental electronic property of a solid that varies with the facets of
a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design …

Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …

Density-functional theory (DFT) predictions of materials properties are becoming ever more
widespread. With increased use comes the demand for estimates of the accuracy of DFT …