Highly Dispersible and Stable Anionic Boron Cluster–Graphene Oxide Nanohybrids

An efficient process to produce boron cluster–graphene oxide nanohybrids that are highly dispersible in water and organic solvents is established for the first time. Dispersions of these nanohybrid materials in water were extraordinarily stable after one month. Characterization of hybrids after grafting of appropriate cobaltabisdicarbollide and closo‐dodecaborate derivatives onto the surface of graphene oxide (GO) was done by FT‐IR, XPS, and UV/Vis. Thermogravimetric analysis (TGA) clearly shows a higher thermal stability for the modified‐GO nanohybrids compared to the parent GO. Of particular note, elemental mapping by energy‐filtered transmission electron microscopy (EFTEM) reveals that a uniform decoration of the graphene oxide surface with the boron clusters is achieved under the reported conditions. Therefore, the resulting nanohybrid systems show exceptional physico‐chemical and thermal properties, paving the way for an enhanced processability and further expanding the range of application for graphene‐based materials.     

Darcian Dynamics: A New Approach to the Mobilization of a Trapped Phase in Porous Media

We develop a new approach, which we term Darcian Dynamics, to simulate two-phase (liquid-gas) flow in porous media, when the gas phase is disconnected in the form of ganglia. The method is based on the assumption of homogeneous fluid flow for the liquid, although it does allow for heterogeneous capillary thresholds due to the pore microstructure. Using techniques from potential theory, the hydrodynamic interaction between liquid and gas is expressed through an integral representation over the ganglia interfaces. We use a numerical method to solve the resulting integral equation, and explore conditions for the onset of ganglia mobilization as well as for subsequent events, such as break-up, coalescence and stranding. The interaction between the ganglia and the flowing phase is influenced by the capillary and gravity (Bond) numbers, and by geometric factors, such as size, orientation, and ganglia density. The latter effect depends on the hydrodynamic interaction in addition to the intuitively expected crowding effect.     

The oseen flow of finite clusters of spheres and the wake effect on the drag factor

In this paper, the wake effect on drag factor in the axisymmetric Oseen flow of the finite clusters of equally spaced spheres with same size is studied. Putting the Oseen lets on the centres of all the spheres, the series solution of the problem is obtained. By truncating the infinite series and applying the collocation method to solve a set of the linear algebraic equations, the approximate solution of the Oseen flow of finite clusters of spheres and the drag factor for each sphere are presented. The effect of the sphere number and spacing on the drag factor of each sphere under different Reynolds numbers are calculated and the wake effect as well as the shielding effect and the end effect are revealed. The influence of various parameters on the effects is considered and compared with the corresponding results of the Stokes flow. The convergence of the method is also studied numerically in this paper.     

Nb2Sin-(n=1-6) 团簇的几何构型、电子性质和磁性的理论研究

运用密度泛函方法在(U)B3LYP/LanL2DZ水平上研究了 (n=1～6)团簇的几何结构和电子性质．结果发现 (n=1～6)团簇只是在相应的Nb2Sin团簇的结构基础上发生了微小畸变．其中 团簇结构变化较为严重．对平均束缚能和分裂能的研究发现, 团簇的平均束缚能和分裂能均明显高于相应的Nb2Sin团簇,表明增加一个电子可以提高Nb2Sin(n=1～6)团簇的稳定性．通过对最低能构型的分裂能的研究发现, 团簇和Nb2Si3团簇分别是 和Nb2Sin(n=1～6)团簇中所有最低能构型中最稳定的．对电荷自然布局的研究发现,在 团簇中出现了电子反转．而对于Nb2Sin(n=1～6)团簇,当n=4～6时出现电子反转现象, n=1～2时电子转移符合常规． 对HOMO-LUMO能隙的研究结果表明,除了n=1,6外,其余 (n=2～5)团簇最低能结构的HOMO-LUMO 能隙均小于相应的Nb2Sin团簇,说明在这些团簇中增加一个电子增强了团簇的化学活性,但是当n=1、6时增加一个电子,该团簇的化学活性反而降低了．对于 (n=1～6)团簇来讲, 和 团簇分别成为 (n=1～6)团簇中化学稳定性最强和化学活性最强的．且 (n=1~6)团簇呈现半导体属性．对磁矩的研究结果表明, (n=1～6) 团簇的最低能结构的总磁矩均为1.00μB,两个Nb原子的局域磁矩方向,除了 团簇有一个铌原子与总磁矩相反外,其余均与总磁矩方向相同．说明各团簇中两个铌原子和硅原子对磁矩的贡献不同,方向也不完全相同．     

金属Cr9团簇与DNA/RNA碱基相互作用的密度泛函理论研究

应用密度泛函理论（DFT）和B3LYP/6-31+G**方法,对金属Cr9团簇与DNA/RNA的碱基的相互作用规律进行了研究. 运用势能面扫描的方法和计算各种复合体的结合能, 得到了Cr9团簇在各碱基的不同的点附近与碱基形成复合体时,其复合体的稳定性大小的分布情况. 发现Cr9团簇通过接近碱基的环上氮原子及氧原子与其结合时,所构成的Cr9团簇-碱基复合体比较稳定. 通过对复合体的前线轨道的分析,找出了各种Cr9团簇-碱基复合体的结合能大小不同的原因.研究结果表明,结合能比较大的Cr9团簇-碱基复合体的最高占有轨道（HOMO）由Cr-d和N-p（或O-p）轨道杂化而成,共价相互作用为团簇与碱基结合的主要因素. 结合能较小的Cr9团簇-碱基复合体的HOMO中没有团簇与碱基的电子云的重叠,范德瓦尔斯力是两者结合的主要因素. 本文的研究对揭示金属铬团簇对生物体影响的规律,以及对探测和监控生物体中铬团簇的都有着要的意义.     

Geometries,stabilities, electronic and magnetic properties of small PdnIr (n = 1–8) clusters from first-principles calculations

The geometrical structures, relative stabilities, electronic and magnetic properties of small Pd_nIr (n = 1–8) clusters have been systematically investigated using density functional theory at the B3PW91 level. The optimised geometries show that the lowest-energy structures of Pd_nIr clusters prefer a three-dimensional configuration. The relative stability of these clusters was examined by analysis of the binding energies per atom, fragmentation energies, the second-order difference of energies and the HOMO–LUMO energy gaps as a function of cluster size. The obtained results exhibit that the Pd₂Ir, Pd₃Ir and Pd₅Ir clusters are more stable than their neighbouring clusters. The energy gap of the Pd₂Ir cluster is the largest of all the clusters (2.258 eV). In addition, the charge transfers, vertical ionisation potentials, vertical electron affinities and chemical hardness were calculated and discussed. The magnetism calculations indicate that the total magnetic moment of Pd_nIr clusters is mainly localised on the iridium atom for Pd_1–6Ir clusters. Meanwhile, the 5d orbital plays the key role in the magnetic moment of the iridium atom.     

Density functional theory study of Mg_2Ni_n(n= 1–8) clusters

The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.     

Na decorated B6 cluster and its hydrogen storage properties

The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311＋G （d, p） basis set. For NamB6 （m = 1-3） clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule （AAE/H2） of 0.6851 kcal.mo1^-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.     

Discovery of eight lensing clusters of galaxies

Clusters of galaxies have a huge mass which can act as gravitational lenses.Galaxies behind clusters can be distorted by the lenses to form arcs in images.Herein a search was done for giant lensed arcs using the SDSS data.By visually inspecting SDSS images of newly identified clusters in the SDSS DR8 and Stripe 82 data,we discover 8 strong lensing clusters together with additional 3probable and 6 possible cases.The lensed arcs show bluer colors than the member galaxies of clusters.The masses and optical luminosities of galaxy clusters interior to the arcs are calculated.The mass-to-light ratios are found to be in the range of a few tens of M⊙/L⊙,consistent with the distribution of previously known lensing clusters.