四夸克系统的分子态结构研究

考虑分子态结构,利用非相对论夸克模型对S波udc--c,udb--b做了系统研究.借助于精确少体计算方法(多高斯展开算法),并考虑颜色11,88之间的耦合,得到了同位旋和角动量为(I,JP)=(0,1+)的udc-c-,udb-b-束缚态.

Molecular Dynamics Simulations of Silica Nanotube： Structural and Vibrational Properties Under Different Temperatures

Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K are relaxed by classical molecular dynamics simulations with three potential models. The simulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental

Density functional investigation on structural and electronic properties of small bimetallic Pb_(n)Ag_(n)(n=2–12)clusters

Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.

Exciplex formation and properties at organic solid interface in organic light emitting devices

The bilayer organic light emitting devices （OLEDs） using two common aromatic diamines as hole transporting materials （HTMs） and BBOT （2,5-bis（5-tert-butyl-2-benzoxazolyl）thiophene） as electron transporting material have been prepared, in which the electroluminescent spectra are different from the fluorescent spectra of each of the constituent materials. The electroluminescence is mainly attributed to exciplex confirmed by photoluminescence and electroluminescence measurements, and the type of exicplex is deternfined in terms of the energy level diagram of the bilayer devices, By comparing the molecular structures and energy levels of TPD and NPB, it is demonstrated that the structure of a molecule as well as its energy level has an effect on the exciplex formation.

一些XYZ共振态的辐射衰变

类粲偶素态Y(3940),Z(3930)和X(4160)可由带粲数的矢量介子相互作用动力学地产生出来,它们的开粲辐射衰变对于理解其内部结构有重要意义。本文研究了这些共振态衰变到D*Dγ或Ds*Dsγ的开粲辐射衰变,结果表明,对分别具有D*D*(或Ds*D s*)分子态和非分子态结构的XYZ共振态,其辐射衰变宽度(或辐射衰变宽度比)相对于Dγ(或Dsγ)体系不变质量Minv的分布图存在非常明显的区别,这为鉴别类粲偶素态XYZ是否具有分子态结构提供了很好的理论判据。

Threshold Structures in Hadron Spectrum and Hadronic Molecules

Numerous candidates for exotic hadrons have been detected experimentally in the past two decades,predominantly near the threshold of a pair of hadrons.This study aims to investigate the overall behavior of nearthreshold line shapes in invariant mass distributions.It is noteworthy that the threshold cusp might manifest as a peak only in channels with attractive interaction.The assertion is made that there should be near-threshold structures for any heavy-quark and heavy-antiquark hadron pairs exhibiting attractive interaction at the threshold,as observed in the invariant mass distribution of heavy quarkonium and light hadrons that couple to the open-flavor hadron pair.Furthermore,we have conducted an analysis of potential hadronic molecules comprising pairs of heavy hadrons,utilizing the Bethe-Salpeter equation with constant interactions derived from the one-boson-exchange model.Observed candidates for these hadronic molecules are in good agreement with our predicted spectrum.

Controlling the solid-state luminescence of gold(I) N-heterocyclic carbene complexes through changes in the structure of molecular aggregates

Thermally stable, solid-state luminescent organic materials are highly desired for the development of practical applications.Herein we synthesized new gold(I) complexes with N-heterocyclic carbene ligands, which have the ability to form strong metalorganic bond. Consequently, their thermochemical stability is enhanced at temperatures around 300 °C. Precise design of the molecular structure of the ligands, with a focus on ensuring low steric hindrance around Au atoms in order to limit disturbances to Au/Au interactions, provided a complex with a densely packed crystal with a shorter intermolecular Au–Au distance(3.17 ?)than the typical distance. In the solid state, this complex exhibited strong aurophilic interactions, which generated intense phosphorescence even in air at room temperature(quantum yield=16%) in spite of absence of any phosphorescence in solution.This behavior is characteristic for solid-state luminescence referred to as aggregation-controlled emission. Furthermore, the gold(I) complex displays capacity for mechano-and vapo-chromism—that is, the ability to change color reversibly in response to the application of external stimuli. We believe that the proposed design framework, which involves controlling thermal stability and luminescence property separately, provides a new opportunity for the development of practical applications using solid-state luminescent organic molecules.