Phase transition in the one-dimensional pair-hopping model with unusual one-electron hopping

By modifying the conventional one-electron hopping behavior, we study effects of an occupation-dependent hopping on the ground state of the half-filled one-dimensional pair-hopping model. At weak coupling, the use of bosonization and renormalization-group analysis techniques helps to derive the phase diagram. Such unusual hopping is shown to drive a spin-gap transition and to introduce a new region where the triplet superconducting instability dominates for positively small pair-hopping interaction.     

Directed Motion of a Molecular Motor Based on the Four-State Model with Unequal Substeps

A periodic one-dimensional four-state hopping model is proposed. In the model, the substeps betweenarbitrary adjacent states are unequal, and an explicit solution of the master equation is first obtained for the probabilitydistribution as a function of the time and position for any initial distribution with all the transients included. Next, thetransient behaviors in the initial period of time and the characteristic time to reach the steady state for the molecularmotor are discussed. Finally, we compare the steady state results to experiments and illustrate qualitatively the kineticbehaviors of a molecular motor under external load F.     

Insights on the origin of the structural phase transition in BaV10O15 from electronic structure calculations and the effect of Ti-doping on its structure and electrical transport properties

Band structure calculations at the level of LMTO-ASA provide insight into the electronic structure of BaV₁₀O₁₅ and the origin of the structural phase transition. A crystal orbital Hamiltonian population/integrated crystal orbital Hamiltonian population analysis provides evidence that the crystallographic phase transition is driven by V-V bond formation. As well, the energy bands near the Fermi level are very narrow, <1 eV, consistent with the fact that the observed insulating behavior can be due to electron localization via either Mott-Hubbard correlation and/or Anderson disorder. The partial solid solution, BaV_10−xTi_xO₁₅, was examined to study the effect of Ti-doping at the V sites on the structure and electronic transport properties. In spite of the non-existence of “BaTi₁₀O₁₅”, the limiting x=8, as indicated by a monotonic increase in the cell volume and systematic changes in properties. This limit may be due to the difficulty of stabilizing Ti²⁺ in this structure. For x=0.5 both the first order structural phase transition and the magnetic transition at 40 K are quenched. The samples obey the Curie-Weiss law to x=3 with nearly spin only effective moments along with θ values which range from −1090 K (x=0.5) to −1629 K (x=3). For x>3 a very large, ∼2×10⁻³ emu/mol, temperature independent (TIP) contribution dominates. Conductivity measurements on sintered, polycrystalline samples show semiconducting behavior for all compositions. Activation energies for Mott hopping derived from high temperature data range from ∼0.1 eV for x=0-1 and fall to a plateau of 0.06 eV for x=3-7. Low temperature data for x=3, 5 and 7 show evidence for Mott variable range hoping (VRH) with a T^1/4 law and in one case between 5 and 17 K, a Efros-Shklovskii correlated hopping, T^1/2 law, was seen, in sharp contrast to BaV₁₀O₁₅ where only the E-S law was observed up to 75 K. Seebeck coefficients are small (<35 μV/K), positive, roughly TIP and increase with increasing x up to x=5. This may point to a Heikes hopping of holes but a simple single carrier model is impossible. The compositions for x>3 are remarkable in that local moment behavior is lost, yet a metallic state is not reached. The failure of this system to be driven metallic even at such high doping levels is not fully understood but it seems clear that disorder induced carrier localization plays a major role.     

The phonon-assisted proton transfer between hydrazinium cations in (N2H5)2HMF6·2H2O (M∈{Ga, Al, Fe}) type compounds. FT IR and quantum theoretical study

FT IR spectra of a series of compounds with a general formula (N₂H₅)₂HMF₆·2H₂O (where M∈{Ga, Al, Fe}) were recorded at variable temperatures (from ∼100 to 300 K, at 10 K intervals). The appearance of the spectral region of ν(N-N) modes due to hydrazinium cations further supports the conclusions regarding the N₂H₅⁺?H⁺?N₂H₅⁺ hydrogen bond potential well based on Raman spectroscopic data [J. Raman Spectrosc. 28 (1997) 315]. The appearance of two bands corresponding to the ν(N-N) modes in the low temperature FT IR spectra that merge into one upon heating is a clear evidence of a symmetric potential well through which a phonon-assisted proton transfer (PAPT) occurs at higher temperatures. Ab initio MP2/6-311++G(2d,p) quantum chemical study of the proton transfer potential within the N₂H₅⁺?H⁺?N₂H₅⁺ cluster confirmed its double-minimum character. The first-order saddle point found on the MP2/6-311++G(2d,p) potential energy hypersurface corresponds to a centrosymmetric structure (C_2h symmetry), with the proton placed at the inversion center. The potential energy curve along the tunnelling coordinate was calculated by the intrinsic reaction coordinate (IRC) methodology, leading to an adiabatic PT barrier height of 3.94 kcal mol⁻¹ and a tunneling rate of 1.98 s⁻¹. The corresponding MP4(SDTQ)/6-311++G(2d,p)//MP2/6-311++G(2d,p) value of the adiabatic PT barrier height is 4.26 kcal mol⁻¹.     

Study of Cl−(H2O)n (n = 1–4) using basin‐hopping method coupled with density functional theory

Cl^?(H₂O)_n (n = 1–4) clusters were investigated using a basin‐hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies were obtained from high‐level ab initio calculations. Through comparisons with previous theoretical and experimental data, it was demonstrated that the combination of the BH method and DFT could accurately predict the global and local minima of Cl^?(H₂O)_n (n = 1–4). Additionally, to optimize larger Cl^?(H₂O)_n (n > 4) clusters, several popular density functionals as well as DF‐LMP2 (Schütz et al., J. Chem. Phys. 2004, 121, 737) (second‐order Møller‐Plesset perturbation theory using local and density fitting approximations) were tested with appropriate basis sets through comparisons with MP2 optimized results. DF‐LMP2 will be used in future studies because its overall performance in describing the relative binding energies and the geometrical parameters of Cl^?(H₂O)_n (n = 1–4) was outstanding in this study. © 2013 Wiley Periodicals, Inc.     

Investigation on the structural and electrical properties of NdSrNi1−xCrxO4+δ (0.1≤x≤0.9) system

The phases NdSrNi_1−xCr_xO_4+δ (0.1≤x≤0.9) have been synthesized by modified sol-gel method and subsequent annealing at 1250 °C in 1 atm of flowing argon. X-ray diffraction (XRD) analysis and electrical resistivity have been measured at room temperature. Rietveld refinement shows that all compositions with x>0.1 were found to crystallize in the tetragonal K₂NiF₄ type structure in the space group I4/mmm, while for x=0.1, a mixture of two phases with the tetragonal space group I4/mmm and the orthorhombic space group Fmmm. Variations of a and c parameters show a complex behavior with increasing chromium content. It was established that compounds with chromium content less then x≤0.5 are oxygen-deficient, while for x>0.5 the sample are oxygen-overstoichiometric. The NdSrNi_0.5Cr_0.5O_4+δ compound exhibits semiconductive behavior and the electrical transport mechanism agrees with the non-adiabatic small polaron hopping model in the temperature ranges 298-493, 493-573 and 573-703 K separately.     

非近邻跳跃对扶手椅型石墨烯纳米带电子结构的影响

根据π电子的紧束缚模型,将电子的次近邻和第三近邻跳跃能考虑在内,得到扶手椅型石墨烯纳米带（AGRNs）能带结构的解析解.讨论了由次近邻和第三近邻电子跳跃引起的能带和能隙变化,发现次近邻和第三近邻跳跃分别对带隙产生增大和减小的影响. 比较了边界弛豫与非近邻跳跃之间的互相竞争关系. 当纳米带的宽度n为奇数时,二维石墨面的紧束缚模型中所固有的van Hove奇异性表现为AGRNs中的无色散带. 当AGRNs宽度增加时,能谱趋向于二维石墨烯时的能谱结构. 关键词： 扶手椅型石墨烯纳米带 非近邻跳跃 边界弛豫 电子结构     

Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance

Summary Recent research has shown that using data fusion rules in fingerprint-based similarity searching can improve results over traditional searches. Group fusion scores, which use multiple reference compounds, have in particular been shown to be quite effective in increasing enrichment rates over single reference structure based searches. In this paper, the effectiveness of using data fusion with multiple reference compounds to increase similarity search recall rates was investigated using 44 biological targets and four different 2D fingerprinting systems, including a new 2D typed triangle fingerprinting system introduced here. Scaffold-hopping abilities using data fusion rules were investigated using eight (8) different classes of scaffolds active against cGMP phosphodiesterase isoform 5 (PDE5). An approach to using the reference group for ranking and visualizing important fingerprints bits, or reverse fingerprinting, was presented, and used to score and visualize important pharmacophore features within sample active molecules. Finally, similarity statistics within the reference groups were investigated and compared to recall rates.     

Charge transport in poly(methylphenylsilane): The case for superimposed disorder and polaron effects

Careful analysis of the temperature dependence of the hole mobility in poly (methylphenylsilane) indicates that the functional dependence is between an Arrhenius law and a ln μ ∝ T^?2 law as predicted by a model of disorder-controlled hopping. This is attributed to the superposition of disorder and polaron effects. A method is presented for separating the two contributions. The evolution of time-of-flight photocurrent transients with decreasing temperature is consistent with the disorder parameter derived from the temperature dependence of the mobility. © 1994 John Wiley & Sons, Inc.     

压力对聚苯胺导电性的影响

 导电高聚物聚苯胺薄膜经过定向拉伸后，其有序度、电导及跃迁势垒都发生了很大变化。本文研究了准静水压力对定向拉伸前后，聚苯胺薄膜电学性质的影响。发现未定向拉伸的聚苯胺薄膜的电导随压力单调增加，跃迁势垒T₀随压力单调减少，而定向拉伸后的聚苯胺薄膜则在0.47 GPa出现电导的极大值，在0.35~0.71 GPa之间出现T₀的极小值，这个异常行为与聚乙炔、聚噻吩等导电高聚物均不相同。