Related papers: Structural and Energetic Stability of the Lowest E…
The mass spectra of gas-phase clusters in cluster beams have a rich structure where the relative heights of the peaks compared to peaks corresponding to clusters of neighbor sizes reveal the stability of the clusters as a function of the…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
The energy landscape approach has been useful to help understand the dynamic properties of supercooled liquids and the connection between these properties and thermodynamics. The analysis in numerical models of the inherent structure (IS)…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
Fluids with competing short-range attractions and long-range repulsions mimic dispersions of charge-stabilized colloids that can display equilibrium structures with intermediate range order (IRO), including particle clusters. Using…
Below band gap formation of solvated electrons in neutral water clusters using pump-probe photoelectron imaging is compared with recent data for liquid water and with above band gap excitation studies in the liquid and clusters. Similar…
At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…
Spectral clustering is a well-known technique which identifies $k$ clusters in an undirected graph with weight matrix $W\in\mathbb{R}^{n\times n}$ by exploiting its graph Laplacian $L(W)$, whose eigenvalues $0=\lambda_1\leq \lambda_2 \leq…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS$_2$)$_n$ and (MoSe$_2$)$_n$ (n=1-10) nanoclusters and to identify the lowest energy structural isomers of these…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…
Background: Clustering phenomena in $N \neq Z$ nuclei provide an opportunity to understand the interplay between cluster and nucleon degrees of freedom. Purpose:To study resonances in the $^{18}$O spectrum, populated in $^{14}$C+$\alpha$…
We explore from a theoretical perspective the dynamical response of small water clusters, (H$_2$O)$_n$H$_3$O$^+$ with $n=1,2,3$, to a short laser pulse for various frequencies, from infrared (IR) to ultra-violet (UV) and intensities (from…
Low-energy excitations of a single water molecule are studied when confined within a nano-size cage formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be3Al2Si6O18, that contains…