相关论文: The structure of 1,3-butadiene clusters
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
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…
We investigate theoretically globally nonuniform configurations of quantized-flux vortices in clean superconductors trapped by an external force field that induces a nonuniform vortex density profile. Using an extensive series of numerical…
Bose gases confined in highly-elongated harmonic traps are investigated over a wide range of interaction strengths using quantum Monte Carlo techniques. We find that the properties of a Bose gas under tight transverse confinement are well…
An approach for explicit consideration of cluster effects in nuclear systems and accurate ab initio calculations of cluster characteristics of nuclei is devised. The essential block of the approach is a construction of a basis which…
The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…
The nucleation of 1,3,5-Tris(4-bromophenyl)- benzene (3BrY) occurs through the formation of amorphous intermediates. However, a detailed experimental characterization of the structural and dynamic features of such early- stage precursors is…
Single crystals of a metal organic complex \ce{(C5H12N)CuBr3} (\ce{C5H12N} = piperidinium, pipH for short) have been synthesized and the structure was determined by single-crystal X-ray diffraction. \ce{(pipH)CuBr3} crystallizes in the…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
In this work, the melting phase transitions of $Fe_{n}$ nanoclusters with $10 \leq n \leq 100$ atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
A novel interaction mechanism in MOSFET structures and $GaAs/AlGaAs$ hetero-junctions between the zone electrons of the two-dimensional (2D) gas and the charged traps on the insulator side is considered. By applying a canonical…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
Employing high-vacuum electrospray deposition and scanning tunneling microscopy, we investigated how individual poly(3-hexylthiophene) (P3HT) chains navigated on the periodic energy landscape of a reconstructed Au(111) surface. The…
By means of density functional theory (DFT) and the generalized gradient approximation (GGA) we present a structural, electronic and magnetic study of FePt, CoPt, FeAu and FePd based L1$_0$ ordered cuboctahedral nanoparticles, with total…
We present parameter-free tunneling calculations for various cluster radioactivities including the diproton decays of atomic nuclei. An uniform folded cluster potential has been suggested that is based on a self-consistent mean-field model,…
(abridged) Uninhibited radiative cooling in clusters of galaxies would lead to excessive mass accretion rates contrary to observations. One of the key proposals to offset radiative energy losses is thermal conduction from outer, hotter…