Related papers: Magic Numbers of Silicon Clusters
We present here a theory and a computational tool, Silicon-{\sc Qnano}, to describe atomic scale quantum dots in Silicon. The methodology is applied to model dangling bond quantum dots (DBQDs) created on a passivated H:Si-(100)-(2$\times$1)…
We introduce a model for the large-scale, global 3D structure of molecular clouds. Motivated by the morphological appearance of clouds in surface density maps, we model clouds as cylinders, with the aim of backing out information about the…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…
We study the homogeneous nucleation process in Stillinger-Weber silicon in the NVT ensemble. A clear first-order transition from the liquid to crystal phase is observed thermodynamically with kinetic and structural evidence of the…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
We present results for ground state structures of small Si$_{n}$H (2 \leq \emph{n} \leq 10) clusters using the Car-Parrinello molecular dynamics. In particular, we focus on how the addition of a hydrogen atom affects the ground state…
Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to…
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…
We demonstrate a new approach for engineering group IV semiconductor-based quantum photonic structures containing negatively charged silicon-vacancy (SiV$^-$) color centers in diamond as quantum emitters. Hybrid SiC/diamond structures are…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
Broken rotational and translational symmetries are the hallmarks of solid state materials. In contrast, quantum liquids and gases do not exhibit such properties. However, if we regard the logarithm of the absolute square of a quantum liquid…
The nature of metal silane sigma-bond interaction has been investigated in several key systems by a range of experimental and computational techniques. The structure of [Cp'Mn(CO)2(eta2-HSiHPh2)] 1 has been determined by single crystal…
We present a density functional study of the structural and electronic properties of small Cu_n (n=1,4) aggregates on defect-free MgO(100). The calculations employ a slab geometry with periodic boundary conditions, supercells with up to 76…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
As a follow up to our recent study of a large sample of LMC clusters (astro-ph/0209031), we have conducted a similar study of the structures of ten SMC clusters, using archival Hubble Space Telescope snapshot data. We present surface…
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…