Related papers: Polarization and Structure of Small Clusters
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
When a cluster or nanodroplet bears charge, its structure and thermodynamics are altered and, if the charge exceeds a certain limit, the system becomes unstable with respect to fragmentation. Some of the key results in this area were…
We present the refinement of the crystal structure of charge-ordered LuFe2O4, based on single-crystal x-ray diffraction data. The arrangement of the different Fe-valence states, determined with bond-valence-sum analysis, corresponds to a…
At ambient conditions SrAl4 adopts the BaAl4 structure type with space group I4/mmm. It undergoes a charge-density-wave (CDW) transition at TCDW = 243 K, followed by a structural transition at TS = 87 K. Temperature-dependent single-crystal…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
This study investigates the structural stability of ionized gold clusters of sizes ranging from 22 to 100 atoms, contrasting compact, cage and planar structures. While it is well known that neutral clusters in the upper part of this size…
We study the local structural changes along the jamming transitions in asymmetric bidisperse granu\-lar packings. The local structure of the packing is assessed by the contact orientational order, $\tilde{Q}_{\ell}$, that quantifies the…
In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…
The EPOS4 project is an attempt to construct a realistic model for describing relativistic collisions of different systems, from proton-proton ($pp$) to nucleus-nucleus ($AA$), at energies from several TeV per nucleon down to several GeV.…
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with…
Processes of direct cluster photodisintegration of 4He nucleus into p3H and n3He channels are considered on the base of two-cluster potential models. Intercluster interactions being in agreement with elastic scattering phase shifts and…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
We discuss the role and the treatment of polarization effects in many-body systems of charged conducting clusters and apply this to the statistical fragmentation of Na-clusters. We see a first order microcanonical phase transition in the…
A density functional theory is used to predict the binding energy of atomic and molecular impurities (Ne, Ar, Kr, Xe, Li, Na, K, Rb, Cs, and SF$_6$) in the center of $^4$He clusters, in the limit of zero temperature and for zero angular…
We present dielectric, polarization, resistivity, specific heat, and magnetic susceptibility data on single crystals of the lacunar spinels GaNb4Se8 and GaTa4Se8, tetrahedral cluster-based materials with substantial spin-orbit coupling. We…
Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We have re-investigated the crystal structure of a spinel type CuIr2S4 at low temperatures using a single-crystal in a synchrotron radiation x-ray diffraction experiment. The crystal structure of the low-temperature phase of CuIr2S4 has…
The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d^5 ion under tetrahedra by…
Geometrical frustration of the Fe ions in LuFe2O4 leads to intricate charge and magnetic order and a strong magnetoelectric coupling. Using resonant x-ray diffraction at the Fe K edge, the anomalous scattering factors of both Fe sites are…