Related papers: Evolution in the structural and bonding properties…
We report results of the observations of 15 regions in several molecular lines for a statistical study of massive cluster-forming clumps. We identified 24 clumps based on the C18O (J=1-0) data obtained by the NRO 45 m telescope, and found…
Recent studies aimed at investigating artificial analogs of bacterial colonies have shown that low-density suspensions of self-propelled particles confined in two dimensions can assemble into finite aggregates that merge and split, but have…
We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust…
We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption…
The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
We have investigated electronic and structural properties of thallium (Tl) nanoclusters formed on the Si(111)-7$\times$7 surface at room temperature (RT) by utilizing photoemission spectroscopy (PES) and high-resolution electron-energy-loss…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…
We have performed Diffusion Quantum Monte Carlo simulations of Li clusters showing that Resonating-Valence-Bond (RVB) pairing correlations between electrons provide a substantial contribution to the cohesive energy. The RVB effects are…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
The stationary nonempirical simulations of Na+(H2O)n clusters with n in a range of 28 to 51 carried out at the density functional level with a hybrid B3LYP functional and the Born-Oppenheimer molecular dynamics modeling of the size selected…
We investigate properties of bound and resonance states in the $_{\Lambda}^{9}$Be nucleus. To reveal the nature of these states, we use a three-cluster $2\alpha+\Lambda$ microscopic model. The model incorporates Gaussian and oscillator…
Neutral alkali clusters efficiently capture low-energy electrons with the aid of long-range polarization attraction. Upon attachment, the electron affinity and kinetic energy are dissipated into vibrations, heating the cluster and…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
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…
Hydrogen bonds are typically treated as sufficiently localized directional intermolecular bonds, in which dispersion and electrostatic contributions can be distinguished. However, being formed chiefly due to the overlapping of p orbitals of…
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…
Nuclear clustering describes the appearance of structures resembling smaller nuclei such as alpha particles (4He nuclei) within the interior of a larger nucleus. While clustering is important for several well-known examples, much remains to…