Discovery of graphene and its astonishing properties have given birth to a new class of
materials known as “2D materials”. Motivated by the success of graphene, alternative …

Since the discovery of graphene just over a decade ago, 2D materials have been a central
focus of materials research and engineering because of their unique properties and …

Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-
standing flat monolayer structures, evidenced by recent successful synthesis of single …

Silicene–the silicon-based counterpart of graphene–has a two dimensional structure that is
responsible for the variety of potentially useful chemical and physical properties. The …

Semiconductor nanocrystals exhibit a wide range of size-dependent properties. Variations in
fundamental characteristics ranging from phase transitions to electrical conductivity can be …

Abstract Preface; Acknowledgements; Part I. Crystalline Solids: 1. Atomic structure of
crystals; 2. The single-particle approximation; 3. Electrons in crystal potential; 4. Band …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

We present a detailed molecular-dynamics study of the melting, freezing, and coalescence
of gold nanoclusters within the framework of the embedded-atom method. Concerning …

Highly crystalline, size-selected silicon (Si) nanocrystals in the size range 2–10 nm were
grown in inverse micelles and their optical absorption and photoluminescence (PL) …

We report metal-encapsulated caged clusters of silicon from ab initio pseudopotential plane
wave calculations using generalized gradient approximation for the exchange-correlation …