Strong cliques in vertex-transitive graphs

A clique (resp, independent set) in a graph is strong if it intersects every maximal independent set (resp, every maximal clique). A graph is clique intersect stable set (CIS) if all of its maximal cliques are strong and localizable if it admits a partition of its vertex set into strong cliques. In this paper we prove that a clique $C$ in a vertex-transitive graph $\mathrm{\Gamma }$ is strong if and only if $\text{◂=▸}\text{◂⋅▸}\mid C\mid \mid I\mid =\mid V\left(\mathrm{\Gamma }\right)\mid$ for every maximal independent set $I$ of $\mathrm{\Gamma }$. On the basis of this result we prove that a vertex-transitive graph is CIS if and only if it admits a strong clique and a strong independent set. We classify all vertex-transitive graphs of valency at most 4 admitting a strong clique, and give a partial characterization of 5-valent vertex-transitive graphs admitting a strong clique. Our results imply that every vertex-transitive graph of valency at most 5 that admits a strong clique is localizable. We answer an open question by providing an example of a vertex-transitive CIS graph which is not localizable.     

Solvent-free synthesis of oxides for CuInSe2 thin films fabrication

A low-cost non-vacuum process for fabrication of CuInSe₂ (CIS) films by solvent-free mechanochemical method and spin-coating process is described. First, highly monodisperse Cu, In oxides nanoparticles are synthesized via a facile, solvent-free route, which is the first applied in the CIS solar cells. Second, the oxide particulate precursors are deposited in a thin layer by spin-coating technique. Finally, the dry layers are sintered into CIS thin films with composition control by sequential reduction and selenization. Through X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), it is found that near stoichiometric CIS films with a micron-sized dense grains are obtained in our work. Three types of mixed nitrates are used to fabricate oxides, the influence of the degree of mixing on the CIS films have been investigated.     

Investigation of critical influential speed for moving mass problems on beams

A traveling mass due to its mass inertia has significant effects on the dynamic response of the structures. According to recent developments in structural materials and constructional technologies, the structures are likely to be affected by sudden changes of masses and substructure elements, in which the inertia effect of a moving mass is not negligible. The transverse inertia effects have been a topic of interest in bridge dynamics, design of railway tracks, guide way systems and other engineering applications such as modern high-speed precision machinery process. In this study an analytical–numerical method is presented which can be used to determine the dynamic response of beams carrying a moving mass, with various boundary conditions. It has been shown that the Coriolis acceleration, associated with the moving mass as it traverses along the vibrating beam shall be considered as well. Influences regarding the speed of the moving mass on the dynamic response of beams with various boundary conditions were also investigated. Results illustrated that the speed of a moving mass has direct influence on the entire structural dynamic response, depending on its boundary conditions. Critical influential speeds in the moving mass problems were introduced and obtained in numerical examples for various BC’s.     

Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes

Vertical electronic transition energies of diaminosilylenes and their dimers (disilenes and nitrogen‐bridged) were investigated by ab initio and density functional calculations. A good linear correlation was found between the observed UV transition energies of various silylenes and disilenes and those of model compounds calculated using the CIS and TD–DFT methods. On the basis of these computations the experimental UV absorption maximum observed for the dimer of (i‐Pr₂N)₂Si: (λ_max 439 nm at 77 K), could be assigned to an Si? Si bonded dimer with an unusually long Si? Si distance of 2.472 Å, and the isomeric amino‐bridged cyclic dimer could be discarded. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1536–1541, 2001     

Cr~(4 )∶YAG能级结构的全量子力学计算

采用基于分子轨道理论CIS(ConfigurationInteractionofSinglySubstitution)的全量子力学方法计算了掺杂Ca和Cr离子的YAG晶体中 [CrO4 ]4 -团簇离子的能级结构。结果给出了Cr4 团簇 2 0个谱项能级随Cr -O键距的变化 ,对比表明在间距为 173pm时 ,能级结构在可见光及近红外范围的主要光谱特征与实验结果符合得较好     

DFT and CIS(D) theoretical study on the ground and excited states of pentanitrogen cation

Different isomers of N₅⁺ were modeled at DFT(PBE0)/aug-cc-pV(Q + d)Z, and their ground(transition) state characteristics were assessed through frequency calculations. Single-point energies were accomplished at PBE0/aug-cc-pV(5 + d)Z. Nonlinear optical susceptibilities (NLO) of isomers were accomplished using Firefly, while the linear optical invariant was examined using the finite-field method, Firefly, and modified dipole field tensor in the presence of two different screening factors. The excited states, singlets and triplets, of were modeled at the CIS and CIS(D) and then their optical parameters were estimated at TDFT(PBE0)/aug-cc-pV(Q + d)Z using Firefly. The singlet is found the most stable isomer, with the inversional rate constant larger than that of the Cs isomer and high energy barrier with the triplet counterpart. Isomers 2 , 3 , and 4 are found local minima, while 5 and 6 are saddle points: transition states between equivalent invertomers. Energy calculations of the singlet and triplet isomers were in excellent agreement with the literature. An excellent correlation is found between the average polarizability and the impulse factor. Substantial variations were found between the singlet and triplet excited states in terms of energy, geometry, and optical properties from one side and with from the other side. Reactivity indices showed that N1 and N5 are the optimum nucleophilic and electrophilic reactivity sites.     

硒化技术对CuInSe2薄膜表面形貌和晶相的影响

以共溅射法制备的Cu-In预制膜为衬底材料，以硒粉为原料，尝试了几种特殊的硒化方案，包括单源硒化法、双源硒化法、表面喷粉硒化法、分步硒化退火和同步硒化退火等5种具有代表性和创新性的方案，研究了硒源的摆放方式、升温方法对薄膜质量的影响，比较了不同方法制备的CuInSe₂(CIS)薄膜在形貌、成分、相结构等方面的异同. 系统地分析了硒化温度、退火温度和退火时间对CuInSe₂薄膜成分的影响，研究了各元素的百分含量随硒化退火条件的变化规律，为更准确地把握CIS薄膜的成分和相结构提供有益的借鉴.     

几种稠环芳烃有机EL材料性能的量子化学理论研究

采用量子化学半经验方法（ＲＨＦ／ＰＭ３）对几种稠环芳烃化合物电致发光（ＥＬ）材料的性质进行了理论研究。利用能量梯度法优化构型,对各优化的构型作振动分析,均未出现虚频率。在此基础上,采用ＲＨＦ／ＣＩＳ方法计算其电子光谱。并给出了化合物ＥＬ１,ＥＬ２电子光谱的最大波长λ与ＣＩＳ组态之间的关系。所有计算结果与实验值基本吻合。     

聚酰胺酸及其接枝衍生物的三阶非线性光学性能研究

设计合成了苯代三聚氰胺与均苯四酸二酐缩聚物, 及不同侧链的p-π共轭缩聚物, 并以量子化学PM3/CIS方法为基础, 利用完全态求和(SOS)公式, 对不同侧链取代的聚酰胺酸的分子进行了几何构型优化, 并计算了其三阶非线性光学系数γ. 研究了不同侧链对聚合物三阶非线性性能的影响. 这些结果对合成具有优良加工性能的三阶非线性光学材料是有一定的指导作用.     

Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations

The electronic absorption and emission spectra of large molecules reflect the extent and timescale of electron-vibration coupling and therefore the extent and timescale of relaxation/reorganization in response to a perturbation. In this paper, we present a comparison of the calculated absorption and emission spectra of NADH in liver alcohol dehydrogenase (LADH), using quantum mechanical/molecular mechanical methods, in which we vary the QM component. Specifically, we have looked at the influence of basis set (STO-3G, 3-21G*, 6-31G*, CC-pVDZ, and 6-311G**), as well as the influence of applying the DFT TD-B3LYP and ab initio TD-HF and CIS methods to the calculation of absorption/emission spectra and the reorganization energy (Stokes shift). The ab initio TD-HF and CIS methods reproduce the experimentally determined Stokes shift and spectral profiles to a high level of agreement, while the TD-B3LYP method significantly underestimates the Stokes shift, by 45%. We comment on the origin of this problem and suggest that ab initio methods may be naturally more suited to predicting molecular behavior away from equilibrium geometries.