Abstract Using the Car-Parrinello method, we have obtained unforeseen structures for the
low-lying isomers of Si 45 and other midsized Si clusters. They are formed by two shells of …

The field of nanoscience was pioneered in the 1980s with the groundbreaking research on
clusters, which later led to the discovery of fullerenes. Handbook of Nanophysics: Clusters …

We apply a previously reported density-functional-based scheme for the construction of
common nonorthogonal tight-binding (TB) matrix elements for Si and SiH within the …

We have performed an unbiased search for the lowest-energy geometric structures of
medium-sized silicon clusters Si N (27≤ N≤ 39) using a genetic algorithm and …

The band gaps and spectral shifts of CdS, CdSe, CdTe, AlP, GaP, GaAs, and InP
semiconductor clusters are calculated from band structure calculations using accurate local …

Results of a combined photoelectron spectroscopy and first-principles density-functional
study of Si N-clusters in the size range 20≤ N≤ 45 are reported and discussed. Evidence …

Crystalline solids and surfaces have become a subject of growing interest. The difficulty of a
comprehensive description of a variety of phenomena by a single method has led to the …

We have performed an unbiased search for the global minimum geometries of small-to-
medium sized germanium clusters Ge n (12⩽ n⩽ 18) as well as a biased search (using …

The stability of quasi-one-dimensional structures of Si is investigated using a generalized
tight-binding molecular-dynamics scheme. Our results show that these structures can be …

Publisher Summary The energy gap between the valence and conduction band is of
fundamental importance for the properties of a solid. Most of a material's behavior—such as …