相关论文: Exploring Low Internal Reorganization Energies for…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system…

Considerably different properties emerge in nanomaterials as a result of quantum confinement and edge effects. In this study, the electronic and magnetic properties of quasi zero dimensional silicene nanoflakes (SiNFs) are investigated…

A first principles, excited state analysis is carried out to identify ways of producing silicon quantum dots with low excitonic reorganization energy. These focus on the general strategy of either reducing or constraining exciton-phonon…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…

Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…

Silicene is a honeycomb-structure silicon atoms, which shares many intriguing properties with graphene. Silicene is expected to be a quantum spin-Hall insulator due to its spin-orbit interactions. We investigate the electronic properties of…

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…

The rapidly expanding research in Spintronics, the electronics utilizing the electron spin instead of its charge, is driven by the very interesting potential applications. The actual task is to develop principles for the spin manipulations…

Natural ceramic composites present complex microstructures that lead to tortuous crack paths and confer them high toughness. Current microreinforced composites do not yet reach the same level of complexity in their microstructures,…

Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…

Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap…

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…

The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…