Structure and magnetic properties of Osn （n=11～22） clusters

The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

Hydraulic metal structure health diagnosis based on data mining technology

In conjunction with association rules for data mining, the connections between testing indices and strong and weak association rules were determined, and new derivative rules were obtained by further reasoning. Association rules were used to analyze correlation and check consistency between indices. This study shows that the judgment obtained by weak association rules or non-association rules is more accurate and more credible than that obtained by strong association rules. When the testing grades of two indices in the weak association rules are inconsistent, the testing grades of indices are more likely to be erroneous, and the mistakes are often caused by human factors. Clustering data mining technology was used to analyze the reliability of a diagnosis, or to perform health diagnosis directly. Analysis showed that the clustering results are related to the indices selected, and that if the indices selected are more significant, the characteristics of clustering results are also more significant, and the analysis or diagnosis is more credible. The indices and diagnosis analysis function produced by this study provide a necessary theoretical foundation and new ideas for the development of hydraulic metal structure health diagnosis technology.

Synthesis,Crystal Structure and Photoluminescent Property of a Novel Dy^(3+) Coordination Compound Containing Rare(H_2O)_(22) Clusters

A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction,elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O···H···O hydrogen bonding interactions. Furthermore,the luminescent property of compound 1 was also investigated.

Some Insights into Cluster Structure of ^(9)Be from ^(3)He + ^(9)Be Reaction

The study of inelastic scattering and multi-nucleon transfer reactions was performed by bombarding a 9Be target with a 3He beam at the incident energy of 30 MeV. Angular distributions for 9Be(3He, 3He) 9Be, 9Be (3He, 3He) 8Be, 9Be (3He, 7Be) 5He, 9Be (3He, 6Li) 6Li and 9Be (3He, 7Li) 5Li reaction channels were measured. Experimental angular distributions for the corresponding ground states (g.s.) were analyzed within the framework of the optical model, the coupled-channel approach and the distorted-wave Born approximation. Cross sections for channels leading to unbound 5Heg.s., 5Lig.s. and 8Be systems were obtained from singles measurements where the relationship between the energy and the scattering angle of the observed stable ejectile was constrained by two-body kinematics. Information on the cluster structure of 9Be was obtained from the transfer channels. It was concluded that cluster transfer was an important mechanism in the investigated nuclear reaction channels. In the present work an attempt was made to estimate the relative strengths of the interesting (n + 8Be) and (α + 5He) cluster configurations in 9Be. The contributions of different exit channels have been determined confirming that the (α + 5He) configuration plays an important role. The configuration of 8Be consisting of two bound helium clusters (5He + 6He) is significantly suppressed, whereas the two-body configurations (n + 8Be) and (α + 5He) including unbound 8Be and 5He are found more probable.

Structures of Pt clusters on graphene doped with nitrogen,boron,and silicon:a theoretical study

The structures of Pt clusters on nitrogen-, boron-,silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants （nitrogen, boron and silicon） each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene. All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen-and boron-doped graphenes. The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the olanar surface of doned-graohene.

Electronic Structure Effect on Model Cluster for L1_2 Structure of Al_3Ti Intermetallic Compound with an Addition of Alloying Elements Fe, Ni and Cu

By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.

Electronic Structure of the Clusters Containing Oxygen in Ni

The electronic structure of the clusters containing oxygen, the stacking fault and the complex in the transition metal Ni are calculated by the multiple-scattering Xa method. Energy levels,density of states and transfer of charge are obtained. Based on the calculation and analysis,the influences of impurity oxygen and structure defect on the electronic structure of the clusters are discussed, and it is found that the local Ni-o cluster with the interstitial oxygen is a stable atomic configuration.

SYNTHESIS AND CRYSTAL STRUCTURE OF COMPLEX [CrMo_3 (μ_3-O)_3(μ-O)(μ-O_2CCH_3)_5(O_2CCH_3)_3]Na2 · H_2O

The title complex C CrMo3 (μ3-O )3 (μ-O) (μ-O2CCH3 )5 (O2CCH3)3]2Na2 · H2O (Mr=1814. 32) crystallizes in monoclinic, space group P21/ n with a=11.209(5), b=18. 05(1), c=14. 44(1) A , β= 98. 30(5)°. V=2890 (3) A3, Z=2, A = 2. 08 g/cm3, F(000) -1780, Final R = 0. 049, Rw = 0. 058 for 2622 independent reflectons with I>3σ(I). The complex anion contains two Mo3O4 cores which connect two chromium atoms through four μ3-O atoms and eight bridging CH3COO- groups. Each of the Cr atoms and the Mo atoms is coordinated by six oxygen atoms. The anions are linked by Na cations to form one-dimensional infinite chain structure.

Synthesis and Crystal Structure of an Inorganic-organic Hybrid Compound Containing a New Polymolybdate Cluster {Mo(12)}

A new low-nuclear polymolybdate cluster [Cu_4~Ⅱ（opr）_2（Mo_（12）O_（40））]_n·2n H_2 O was successfully isolated by the introduction of flexible multidentate 1,1A-（1,3-propanediyl）bis[2-（2-pyridyl）benzimidazole ligand（opr）,（NH_4）_6Mo_7O_（24）·4H_2O,and copper（Ⅱ） ions under hydrothermal conditions. Single-crystal X-ray analysis reveals that the complex crystallizes in the P2_1/n space group with a = 13.8437（5）,b =19.3953（6）,c =15.7681（6） A,β =112.698（4）o,V = 3905.9（2） A^3,Z = 4,D_c = 2.502 g/cm^3,μ = 3.020 mm^-1,F（000） = 2824,the final R = 0.0352,wR = 0.0523 and S = 0.783 for 7111 observed reflections with I 〉 2σ（I）. The structure of the compound contains a new type of low-nuclear（Mo_（12）O_（40））^8-polymolybdate cluster. These dodecamolybdate anions are linked together through sharing edges to form a 1D molybdenum oxide chain. Its photocatalytic performance for methylene blue（MB） was also studied under UV irradiation.

THE CONTINUOUS MULTIPLE CENTRE d-pπBOND IN SOLID STATE (Ⅰ) Band Structure And Metallic Behavior in TaPtTe_5 Type Compounds

In this paper, we propose a new type of bond, continuous multi-centered d-pn bond on the basis of the Extended Huckel Tight-Banding Calculation and SCC-EHMO calculation for TaPtTe5 and its iso-structural compounds with infinite continuous structrue. The results show that the d-pπbonds which are mainly responsible for the metallic properties are very strong and dispersive. The ΔE, the energy gap between half-filled band block and the unoccupied band block is closely related to the conductivity. The conductivity of TaPdTe5 and NbPtTe5 is predicted. The perturbations between Te atoms in intralayer and interlayer are discussed.

CRYSTAL AND MOLECULAR STRUCTURE OF A NOVEL Au Ag SUPRACLUSTER COMPOUND [Au_13Ag_12(μ-Br)_4(μ_3-Br)_2(Ph_3P)_10-

[Au13Ag12(μ-Br)1(μ3-Br)2 (Ph3P)10Br2] Br, monoclinic. space group C2/m, a = 36. 496(17). b=16. 878(7), c-=19. 772(9) A , β=99. 87(5)°, V=11998. 9 A3.Z=2. The final R(Rw) is 0. 097(0. 109) for 3779 reflections with I>3σ(I). The structure can he considered as two icosahedral cluster units (AurAg6) sharing one vertex and linked hy six bromine atoms. The Au - Au, Au - Ag. and Ag-Ag distances fall in the ranges of 2. 69-2. 96. 2. 84-3. 02. and 2. 92-3. 26 A, respectively.

SYNTHESIS AND CRYSTAL STRUCTURE OF A ONE-DIMENSIONAL POLYMERIC CLUSTER[Mo(μ-S)_2Ag(μ-S)_2·α-MePyH]_n

Reaction of (NH_4)_2MoS_4 with AgI in α-MePy gives the title com- pound,an X-ray analysis of which shows that the molecule forms a one-dimensional polymeric chain with continuous metal-metal bonds.

Structures, stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation

The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

MOLECULAR AND CRYSTAL STRUCTURES OF TETRANUCLEAR MOLYBDENUM CLUSTER[Mo_4(μ_3-O)_2O_4Cl_2(o-CH_3C_6H_4COO)~6]■

The new cluster[Mo_4(μ_3-O)_2O_4Cl_2(o-CH_3C_6H_4COO)_6]has been prepared by the reaction of molybdenum pentachloride and o-methylbenzoic acid.The crystal and molecular structures were determined by the X-ray diffraction method.It crystallizes in the orthorhombic space group Pnna with cell parameters:Mr=1361.6,a=13.792(4), b=17.957(3),c=20.974(9) ,V=5194(2) ~3,Z=4,Dc=1.74/cm^3,F(OOO)=2704,μ(MoK ) =11.0/cm,R=0.074.

SYNTHESIS AND STRUCTURE OF TETRANUCLEAR MOLYBDENUM CLUSTER COMPOUND[Mo_4S_4(μ-O_2CC_6H_5)_2(dtp)_4]

The cluster compound[Mo_4S_4(μ-O_2CC_5H_5)_2(dtp)_4](dtp=S_2P(OEt)_2)was obtained by the ligand substitution reaction of tetranuclear molybdenum cluster [Mo_4S_4(μ-dtp)_2(dtp)_4]in the mixed solvent of acetone,ethanol and water in the presence of C_6H_5CO_2Na.It is monoclinic and crystallizes in space group C2/c, Mr=1495.09,a=12.175(5),b=22.01(1),c=20.875(9),β=99.04(4)°;V=5575(5);Z=4; Dc=1.78g/cm^3.Final R factor is 0.066.The result reveals that the[Mo_4S_4]cluster core and t-(dtp)^(-1)ligands are retained and only μ-bridged(dtp)^(-1)ligands are substituted by(C_6H_5CO_2)^(-1)in the substitution reaction,thus producing the new title cluster compound,the structure of which contains two species of bidentate ligand.

Molecular and Crystal Structure of Hexacobalt Carbonyl Cluster Containg Twin Co_3S(CO)_7 Fragments Linked by a Novel Phosphido-Thiolato Ligand as Backbone

Reaction of dimers of (R) thionophosphine sulfide (R = P - C6H4OMe,SMe ) with Co, (CO), yields the novel hexacobalt cluster [Co'(μ3, -S)2, (CO) 14 (μ4 -μ4- and the trinuclear clusterPSCH,)J 2' In 1, tw0 Co3S(C0)7 units linked by a novel phosphido-thio1ato bifunc-tiona1 bridging p'-SPR ligand as backbone.

Ab Initio Theoretical Prediction on Structures of Boron Cationic Cluster B_(17)^+

Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B is a possible isomer candidate of its stable geometries with closed structure.

Studies of Atomic Structure and Physical Properties of Metal Clusters in MgO by HREM and Nano-probe Methods

Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties

A Metal-organic Framework Containing Octanuclear Zn(Ⅱ) Clusters Constructed by 5-Methoxyisophthalate and Flexible Bis(imidazolyl) Ligand

The hydrothermal reaction of 5-methoxyisophthalic acid（MeO-H2ip）, 1,3-bis（2-methylimidazol-1-yl）propane（bmip） and Zn（NO3）2·6H2O in the presence of NaOCH3 gave rise to a three-dimensional（3-D） metal-organic framework containing octanuclear Zn（II） units, [Zn4（MeO-ip）3（OH）2（bmip）]n. Single-crystal X-ray diffraction analysis reveals that the complex crystallizes in the triclinic space group P1 with a = 11.348（3）, b = 14.163（4）, c = 15.088（4） , α = 108.537（2）, β = 106.542（2）, γ = 103.106（1）o, V = 2065.4（9） -3, Z = 2, Mr = 334.62, Dc = 1.740 g·cm-（-3）, μ = 2.375 mm-（-1）, S = 1.015, F（000） = 1096, the final R = 0.0272 and w R = 0.0715 for 8929 observed reflections（I 〉 2σ（I））. The complex is thermally stable up to 370 oC, and exhibits photoluminescent emission at 450 nm on 350 nm excitation.

SYNTHESIS AND STRUCTURAL CHARACTERIZATION OF IN-COMPLETE CUBANE CLUSTER C(MoCu_3S_3) (O)(μ-dtp)(PPh_3)_3]

A new mixed-metal sulfido incomplete cubane cluster [(MoCuS3) (O) (μ-dtp) (PPh3)3] Cdtp = S2P (OC2H5)2] has been prepared by reaction of (NH4)2MoOS3 with Cu(dtp) (PPh3)2 in dimethylformamide solution. It crystallizes in the triclinic space group P1, a = 13.810(5), b = 19. 753(5), c=11. 719(4) A. α=99. 42(2), β=107. 24(3),γ=88. 05(3)°, V = 3012(2)A3, Dc = l. 51g/cm3and Z = 2. Final R=0. 046, Rw = 0. 056 for 7700 unique intensity data(I≥3σ(I)). The central unit [MoCu3S3]3+ can be described as a distorted incomplete cube with one missing corner. The Mo atom is tetrahedrally coordinated by three μ3-S atoms and one terminal O atom. Two Cu atoms are tetrahedrally coordinated whereas the third Cu atom has a highly distorted trigonal environment. The mean Mo - Cu bond length is 2. 752A. The Cu...Cu distances are in the range of 3. 200(1) -3. 740(1) A which are too long to form bonds.