Related papers: Polarization and Structure of Small Clusters
An undoped AlGaN/GaN nanowire demonstrated p-type conductivity based solely on the formation of hole carriers in response to the negative polarization field at the (000-1) AlGaN/GaN facet. A transistor based on this nanowire displayed a…
Structure and chemical features of layered compounds BaM2Ge4Ch6 (M = Rh, Ir; Ch = S, Se) synthesized under high-pressure and high-temperature method are systematically studied. These compounds crystallize in an orthorhombic phase with space…
A direct observation of nucleation of Ge hut clusters formed by ultrahigh vacuum molecular beam epitaxy is reported for the first time. The nuclei of the pyramidal and wedge-like clusters have been observed on the wetting layer blocks and…
Room-temperature Coulomb blockade of charge transport through composite nanostructures containing organic inter-links has recently been observed. A pronounced charging effect in combination with the softness of the molecular links implies…
The structure of the T=1 iso-triplet hypernuclei, $^7_{\Lambda}$He, $^7_{\Lambda}$Li and $^7_{\Lambda}$Be within the framework of an $\alpha +\Lambda +N+N$ four-body cluster model is studied. Interactions between the constituent subunits…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures,…
We study metastable clusters in a colloidal system with competing interactions. A short-ranged polymer-induced attraction drives clustering, while a weak, long-ranged electrostatic repulsion prevents extensive aggregation. We compare…
The purpose of this work is to study the change in the structure of the Ge-Se network upon doping with Ag. The total structure factor S(Q) for two samples has been measured by neutron diffraction using the two-axis diffractometer dedicated…
Highly-symmetric three-band Hubbard Cu-O clusters have peculiar properties when the hole number is such that they admit W=0 hole pairs. These are two-hole eigenstates of the on-site Hubbard repulsion with eigenvalue 0, get bound by…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…
In situ morphological investigation of the {105} faceted Ge islands on the Si(001) surface (hut clusters) have been carried out using an ultra high vacuum instrument integrating a high resolution scanning tunnelling microscope and a…
The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of functional materials. In nanostructured BiVO$_{4}$, polaron…
The effect of zinc substitution on the local electronic structure of several cuprates is investigated using first-principles cluster calculations. Clusters comprising 5, 9, and 13 copper atoms in the cuprate plane of La$_2$CuO$_4$,…