Quantum phase transitions of polar molecules in bilayer systems

We investigate the quantum phase transitions of bosonic polar molecules in a two-dimensional double layer system. We show that an interlayer bound state of dipoles (dimers) can be formed when the dipole strength is above a critical value, leading to a zero-energy resonance in the interlayer s-wave scattering channel. In the positive detuning side of the resonance, the strong repulsive interlayer pseudopotential can drive the system into a maximally entangled state, where the wave function is a superposition of two states that have all molecules in one layer and none in the other. We discuss how the zero-energy resonance, dimer states, and the maximally entangled state can be measured in time-of-flight experiments.     

Field emission and field ion microscope study of Ga,In and Sn on W: Structure,work function,diffusion and binding energy

Gallium, indium and tin were deposited on a tungsten tip by making a contact between the tip and these metals in the liquid state. The activation energies of diffusion of the adsorbates on tungsten were found to be 0.29 eV for Ga, 0.35 eV for In and 0.71 eV for Sn. The adsorbates were field-evaporated by gradually increasing a positive tip voltage by a small increment each time and the variation of the work function with the decreasing coverage was examined for each evaporation stage. The result indicates that the adatoms assume one of two different adsorption states. The adatoms bound as strongly as in a bulk crystal were field-evaporated at a low evaporation field. The remaining adatoms form a more strongly bound covering layer which maximizes the average work function of the covered surfaces, 4.75 eV for Ga, 4.63 eV for In and 5.10 eV for Sn, and are field-evaporated at a significantly higher field. The covering layer of the strongly bound adatoms were observed on the areas from the {001} to {114} planes and were hardly noticed on the {011} and 112 areas. The arrangement of the strongly bound adatoms, particularly on the {114} planes, is found to be a precise replica of the substrate arrangement. Thus, the surface density of the adatoms is exactly the surface density of the substrate atoms. The observed results suggest that an adatom occupying a tungsten lattice site and contacting four substrate tungsten atoms can establish unusually strong bonding with the substrate.     

A Bijection Theorem for Domino Tilings with Diagonal Impurities

We consider the dimer problem on a planar non-bipartite graph G, where there are two types of dimers one of which we regard as impurities. Computer simulations reveal a reminiscence of the Cheerios effect, that is, impurities are attracted to the boundary, which is the motivation to study this particular graph. Our main theorem is a variant of the Temperley bijection: a bijection between the set of dimer coverings and the set of spanning forests with certain conditions. We further discuss some implications of this theorem: (1) the local move connectedness yielding an ergodic Markov chain on the set of all possible dimer coverings, and (2) a rough bound for the number of dimer coverings and that for the probability of finding an impurity at a given edge, which is an extension of a result in (Nakano and Sadahiro in ).     

The dynamics of a polariton dimer in a disordered coupled array of cavities

We investigate the effect of disorder in the laser intensity on the dynamics of dark-state polaritons in an array of 20 cavities, each containing an ensemble of four-level atoms that is described by a Bose-Hubbard Hamiltonian. We examine the evolution of the polariton number in the cavities starting from a state with either one or two polaritons in one of the cavities. For the case of a single polariton without disorder in the laser intensity, we calculate the wavefunction of the polariton and find that it disperses away from the initial cavity with time. The addition of disorder results in minimal suppression of the dispersal of the wavefunction. In the case of two polaritons with an on-site repulsion to hopping strength ratio of 20, we find that the polaritons form a repulsively bound state or dimer. Without disorder the dimer wavefunction disperses similarly to the single polariton wavefunction but over a longer time period. The addition of sufficiently strong disorder results in localization of the polariton dimer. The localization length is found to be described by a power law with exponent ? 1.31. We also find that we can localise the dimer at any given time by switching on the disorder.     

Linking ultracold polar molecules

We predict that pairs of polar molecules can be weakly bound together in an ultracold environment, provided that a dc electric field is present. The field that links the molecules together also strongly influences the basic properties of the resulting dimer, such as its binding energy and predissociation lifetime. Because of their long-range character, these dimers will be useful in disentangling cold collision dynamics of polar molecules. As an example, we estimate the microwave photoassociation yield for OH-OH cold collisions.     

Deterministic escape of a dimer over an anharmonic potential barrier

In the present paper we consider the deterministic escape dynamics of a dimer from a metastable state over an anharmonic potential barrier. The underlying dynamics is conservative and noiseless and thus, the allocated energy has to suffice for barrier crossing. The two particles comprising the dimer are coupled through a spring. Their motion takes place in a two-dimensional plane. Each of the two constituents for itself is unable to escape, but as the outcome of strongly chaotic coupled dynamics the two particles exchange energy in such a way that eventually exit from the domain of attraction may be promoted. We calculate the corresponding critical dimer configuration as the transition state and its associated activation energy vital for barrier crossing. It is found that there exists a bounded region in the parameter space where a fast escape entailed by chaotic dynamics is observed. Interestingly, outside this region the system can show Fermi resonance which, however turns out to impede fast escape.     

具有电子推拉结构的多支化分子的光物理特性的研究

利用稳态光谱和飞秒时间分辨荧光亏蚀的技术,研究了不同溶剂中一系列有分子内电荷转移特性的分子的结构与光物理性质的关系,研究体系为三苯胺作为电子给体,2,1,3-苯并噻二唑作为受体的单支分子及其对应的两支和三支分子. 并结合TD-DFT计算进一步解释了实验中所观察到的现象. 三个分子相似的吸收和荧光光谱以及强的溶剂依赖光谱特性表明两支与三支分子激发态与单支分子相似,表明激发态都定域在其中一支上. 激发时多支分子内发生多维电荷转移,然后快速地定域到某一支上发射. 另一方面多支分子相对于单支分子吸收和发射光谱的红     

磁场和温度对束缚磁极化子有效质量的影响

研究强、弱耦合情形下,库仑场中束缚磁极化子的性质.采用改进的线性组合算符方法研究束缚磁极化子的振动频率和有效质量的温度依赖性,对RbCl晶体进行数值计算,结果表明:在强耦合情形下,束缚磁极化子的振动频率随温度的升高和磁场的增强而增加;有效质量随温度的增加而增加,但随磁场的增强而减少.     

Electron instability,electrical conductivity,and the electret effect in insulators

The origin of dielectric singularity is examined by calculating the electrostatic energy of a cylinder containing a periodic negative-charge density and periodically repeating planes containing positive charges. When the planes deviate from their initial positions, the cells acquire dipole moments, and the energy is a function of the deviations. The condition for the stability of the unpolarized state is that the charge density at the middle of a cell exceeds the mean charge over the cell. When these are equal, stability in the charge disposition is lost and conductivity arises. A three-dimensional array is considered for the polarizable ions in the polar cells, which is located between short-circuited electrodes and has cavity gaps by the electrodes. Microscopic-field calculations show that the field in a gap in general does not vanish on electronic instability. The phenomenon is compared with the electret effect.Moscow State Institute for Electronics and Mathematics (Technical University). Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 20–26, April, 1994.     

Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface

We present scanning tunneling microscopy results which reveal the existence of two distinct hydrogen dimer states on graphite basal planes. Density functional theory calculations allow us to identify the atomic structure of these states and to determine their recombination and desorption pathways. Direct recombination is only possible from one of the two dimer states. This results in increased stability of one dimer species and explains the puzzling double peak structure observed in temperature programmed desorption spectra for hydrogen on graphite.     

Production of ultracold, polar RbCs* molecules via photoassociation

We have produced ultracold, polar RbCs* molecules via photoassociation in a laser-cooled mixture of Rb and Cs atoms. Using a model of the RbCs* molecular interaction which reproduces the observed rovibrational structure, we infer decay rates in our experiments into deeply bound X(1)Sigma(+) ground-state RbCs vibrational levels as high as 5 x 10(5) s(-1) per level. Population in such deeply bound levels could be efficiently transferred to the vibrational ground state using a single stimulated Raman transition, opening the possibility to create large samples of stable, ultracold polar molecules.     

密度泛函理论研究4-巯基吡啶及其二聚体的结构与振动光谱

利用B3LYP/6-311++G(d, p)方法对4-巯基吡啶及其二聚体的结构和振动光谱进行了计算,对形成二聚体后在结构和光谱上的变化及作用力做了初步分析,并对光谱做了指认。结果显示,4-巯基吡啶(4MPY)的稳定结构为C_s对称性,其二聚体是由SH基团中H原子与另一个环上的N原子靠分子间氢键形成的;相对于单体来说,二聚体形成后在结构与光谱上均有一定的变化。     

Influence of interaction of chromophores, linked by the unconjugated chain, on the luminescence properties of biscyanine dyes

Deactivation of electronically excited state of chemically bound dimers – biscyanines with two chromophores linked by unconjugated chains and corresponding monomer dye was investigated. It was found that the quantum yield of dimer fluorescence is lower than that of a monomer dye. The amount of quantum yield of fluorescence decreases with the increase of chromophores interaction degree (the decrease of the isolating polymethylene bridge length). It is shown on the basis of the external heavy-atom effect studies that the decrease of biscyanines fluorescence ability is connected with the enhancment of singlet–triplet intersystem crossing (S₁T₁). It has been established that the probability of the triplet states population in biscyanines with chromophores in parallel arrangement is considerably higher than that in similar compounds with an angular arrangement of chromophores. The delayed fluorescence was observed in the case of dyes with parallel arrangment of chromophores.     

Spherical photon orbits around a 5D Myers–Perry black hole

We study the motion of bound null geodesics with fixed coordinate radius around a five-dimensional rotating black hole. These spherical photon orbits are not confined to a plane, and can exhibit interesting quasiperiodic behaviour. We provide necessary conditions for the existence of these orbits, and explicitly compute the radii of circular orbits in the equatorial and polar planes. Finally, we plot representative examples of some of the types of possible orbits, commenting on their qualitative features.     

Ground and first excited state energies of impurity-bound polaron in a parabolic quantum dot

A Landau–Pekar variational theory is employed to obtain the ground and the first excited state binding energies of an electron bound to a Coulomb impurity in a polar semiconductor quantum dot (QD) with parabolic confinement in both two and three dimensions. It is found that the binding energy increase with increasing the Coulomb binding parameter and increase with the decrease in size of the QD and is much more pronounced with decreasing dimensionality.     

Narrow Waveguide Based on Ferroelectric Domain Wall

Ferroelectric materials are spontaneous symmetry breaking systems that are characterized by ordered electric polarizations.Similar to its ferromagnetic counterpart,a ferroelectric domain wall can be regarded as a soft interface separating two different ferroelectric domains.Here we show that two bound state excitations of electric polarization(polar wave),or the vibration and breathing modes,can be hosted and propagate within the ferroelectric domain wall.In particular,the vibration polar wave has zero frequency gap,thus is constricted deeply inside ferroelectric domain wall,and can even propagate in the presence of local pinnings.The ferroelectric domain wall waveguide as demonstrated here offers a new paradigm in developing ferroelectric information processing units.     

Magnetism of Fe clusters embedded in Cu,Ag, and Au fcc matrices: density functional calculations

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic properties of small Fe _n clusters (n = 2,3) embedded in Cu fcc, Ag fcc and Au fcc matrices. We consider several dimers and trimers having different interatomic distances. In all cases the Fe atoms are embedded as substitutional impurities in the metallic network. For the case of the Fe dimers we have considered two magnetic configurations: ferromagnetic (antiferromagnetic), when the atomic magnetic moment of the Fe atoms are parallel (antiparallel) each other. For the case of dimers immersed in Cu and Ag matrices, the ground state corresponds to the ferromagnetic Fe dimer whose interatomic distance is a/√2. For Fe dimer immersed in the Au matrix the ground state corresponds to a ferromagnetic coupling when the interatomic distance is a√(3/2). In the case of the Fe trimers we have considered three or four magnetic configurations, depending on the Fe cluster geometry. For the case of Fe trimer immersed in Cu and Ag matrices we have found that the ground state corresponds to the ferromagnetic trimer forming an equilateral triangle with an interatomic distance equal to a/√2. The ground state for the Fe trimer immersed in the Au matrix corresponds to the ferromagnetic Fe trimer forming a right angle triangle.     

Binding states and decomposition of NO on single crystal planes of Pt

Nitric oxide desorption and reaction kinetics are compared on the (111), (110),and (100) planes of platinum using temperature programmed desorption mass spectrometry. NO exhibits large crystallographic anisotropies with the (100) plane having stronger bonding and much higher decomposition activity than the (110) or (111) planes. The desorption activation energies for the major tightly bound states are 36, 33.5, and 25 kcal mole^?1 on the (100), (110), and (111) planes respectively. Pre-exponential factors for these states on the (110) and (111) planes are 1 × 10^16±0.5s^?1. The major tightly bound state on the (100) plane dissociates to yield 50% N₂ and O₂, but all other states all planes desorb without significant decomposition. The fraction decomposed is less than 2% on the Pt(111) surface.     

Revisiting Uncertainty Relation via Random Observables

The purpose of this paper is to give a perspective about the Robertson-Schrödinger uncertainty relation via random observables instead of random quantum state in this relation. Specifically, we randomize two observables by choosing them from Gaussian Unitary Ensemble (GUE) and Wishart ensemble, respectively, with a fixed quantum state, and then calculate the average of difference between uncertainty-product and its lower bound in the Robertson-Schrödinger uncertainty relation. Then we consider such average how distribute as to that given quantum state. By doing so, we can figure out how the gap between uncertainty-product and its lower bound becomes larger when increasing the dimensions.

     

Hydrogen-bond dynamics near a micellar surface: origin of the universal slow relaxation at complex aqueous interfaces

The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a water molecule is found to be much longer than that between any two water molecules, and is likely to be a general feature of hydrophilic surfaces of organized assemblies. Analyses of individual water trajectories suggest that water molecules can remain bound to the micellar surface for more than 100 ps. The activation energy for such a transition from the bound to a free state for the water molecules is estimated to be about 3.5 kcal/mol.