Room-temperature synthesis and luminescence properties of Eu3+/Tb3+-doped La(1,3,5-BTC)(H2O)(6)

The facile, rapid, and effective synthesis of coordination polymer La(1,3,5-BTC)(H2O)(6) has been realized via direct precipitation at room temperature. It is found that the crystal structure is of monoclinic, space group Cc. The doped Eu3+ or Tb3+ ions samples have the same phase and exhibit red and green emissions under UV light excitation, respectively.

Coordination-Induced Formation of One-Dimensional Nanostructures of Europium Benzene-1,3,5-tricarboxylate and Its Solid-State Thermal Transformation

Novel one-dimensional europium benzene-1,3,5-tricarboxylate compressed nanorods have been synthesized oil it large scale through direct precipitation in solution phase under moderate conditions without the assistance of any surfactant, catalyst, or template. The obtained nanorods have widths of about 50-100 not, thicknesses of 10-20 nm, and lengths ranging from a few hundred nanometers to several micrometers. X-ray powder diffraction. elemental analysis, Fourier transform infrared Studies, and thermogravimetric and differential thermal analysis show that the nanorods have the structural formula of Eu(1,3,5-BTC)center dot 6H(2)O. Upon UV excitation, these nanorods exhibit a highly efficient luminescence. which comes from the Eu3+ ions. Moreover, Eu2O3 nanorods Could also be obtained via a thermal decomposition method using the corresponding complex as a precursor. This synthetic route is promising for the preparation of other one-dimensional crystalline nanomaterials because of its simplicity and the low cost of the starting reagents.

Structure and electrochemical characteristics of TiV1.1Mn0.9Nix (x=0.1-0.7) alloys

The structure and electrochemical properties of TiV1.1Mn0.9Nix (x = 0.1-0.7) solid solution electrode alloys have been investigated. It is found that these alloys mainly consist of a solid solution phase with body centered cubic (bcc) structure and a C14 Laves secondary phase. The solid solution alloys show easy activation behavior, high temperature dischargeability, high discharge capacity and favorable high-rate dischargeability as a negative electrode material in Ni-MH battery. The maximum discharge capacity is 502 mAh g(-1) at 303 K when x = 0.4. Electrochemical impedance spectroscopy (EIS) test shows that the charge-transfer resistance at the surface of the alloy electrodes decreases obviously with increasing Ni content.

Synthesis, reactive mechanism and thermal stability of W1-xAlxC (x=0.33, 0.5, 0.75, 0.86) nanocrystalline

W1-xAlxC (x = 0.33, 0.50, 0.75, 0.86) solid solutions have been synthesized directly by ball-milling tungsten powder, aluminum powder and activated carbon. The structural development of W0.5Al0.5C phase with the milling times up to 160 h has been followed using X-ray diffraction. X-ray photoelectron spectra demonstrate that Al atom takes the place of W. High temperature annealing experiment reveals that Al is stable in hexagonal structure to 1873 K. Transmission electron microscopy image shows that the grain size of the prepared powders is about 5 nm.

Green electroluminescent polyfluorenes containing 1,8-naphthalimide moieties as color tuner

A series of copolymers (CNPFs) containing low-band-gap 1,8-naphthalimide moieties as color tuner was prepared by a Yamamoto coupling reaction of 2,7-dibromo-9,9-dioctylfluorene (DBF) and different amount of 4-(3,6-dibromocarbazol-9-yl)-N-(4'-tert-butyl-phenyl)-1,8-naphthalimide (Br-CN) (0.05-1 mol% feed ratio). The light emitting properties of the resulting copolymers showed a heavy dependence on the feed ratio. In photoluminescence (PL) studies, an efficient color tuning through the Forster energy transfer mechanism was revealed from blue to green as the increase of Br-CN content, while in electroluminescence (EL) studies, the color tuning was found to go through a charge trapping mechanism. It was found that by introduction of a very small amount of Br-CN (0.1-0.5 mol%) into polyfluorene, the emission color can be tuned from blue to pure green with Commission International de l'Echairage (CIE) coordinates being (0.21, 0.42) and (0.21, 0.48). A green emitting EL single-layer device based on CNPF containing 0.1 mol% of Br-CN showed good performances with a low turn-on voltage of 4.2 V, a brightness of 9104 cd/m(2), the maximum luminous efficiency of 2.74 cd/A and the maximum power efficiency of 1.51 lm/W.

Geometries and electronic properties of AunPdm (n=1-4, m =-1, 0, 1) clusters

Possible conformers for AunPdm (n = 1-4, m = -1, 0, 1) clusters have been presented and studied by use of density functional theory. The results indicate that for n = 2, linear conformer with C-infinityv symmetry is the most stable for anion species, while for cation and neutral species, conformer with C-2v symmetry is the most stable. For n = 3, 4, conformers with C-2v symmetry (kite-shape) are energetically favored. The calculated electron affinities (EAs) and vertical detachment energies (VDEs) are in good agreement with experiments for n = 1-4. It is also interesting to note that for even n (n = 2, 4), the most stable conformers do not give the best agreement between calculated and experimental EA and VDE values, while for odd n (n = 3), the lowest energy conformer also gives the best agreement. The ionization potentials (IPs) of AunPd clusters are calculated as well.

La_(0.5)R_(0.5)Ba_2Cu_3O_7,Pr_(0.5)R_(0.5)Ba_2Cu_3O_7以及RBa_2Cu_3O_7(R=稀土)的键共价性计算

使用复杂晶体化学键理论计算了La0 .5R0 .5Ba2 Cu3O7(R =Pr,Nd ,Sm ,Eu ,Gd ,Dy ,Y ,Ho,Er,Tm ,Yb ,Lu) (La-R12 3) ,Pr0 .5R0 .5Ba2 Cu3O7(R =La ,Nd ,Sm ,Eu ,Gd ,Dy ,Ho ,Y ,Er,Tm ,Yb ,Lu) (Pr -R12 3)以及RBa2 Cu3O7(R =La ,Pr,Nd ,Sm ,Eu ,Gd ,Dy ,Ho ,Y ,Er,Tm) (R12 3)中Cu—O键的键共价性 ,结果表明Pr-R12 3,La-R12 3,以及R12 3都应具有超导性 ,而实验结果是La0 .5Pr0 .5Ba2 Cu3O7,R0 .5Pr0 .5Ba2 Cu3O7(R =La,Nd ,Sm ,Eu ,Gd)无超导性 .产生这种矛盾的原因尚不明确 ,需要做进一步的研究.

La_2C~n(n=-1,0,+1)团簇的理论研究

用B3LYP/Lan1 2dz方法优化了La2 Cn(n =- 1 ,0 ,+1 )分子的结构 ,计算了La2 C的电子亲和势和离化能 ,并对计算结果进行了讨论。

La_(1-x)Nd_xCrO_3(0.0≤x≤1.0)的化学键参数计算

使用复杂晶体化学键理论计算了La1-xNdxCrO3 (x =0 .0 ,0 .2 ,0 .4,0 .6 ,0 .8,1.0 )的化学键参数 ,如键性、键极化率等。结果表明 ,La-O ,Nd -O和Cr-O键的共价性基本上不随Nd掺杂的变化而变化 ,这个结论与实验结果一致。键极化率和磁距则随着掺杂量的增加而增加。共价性的大小次序为La -O

Preparation, characterization of solid solution La4BaCu5-xMnxO13+lambda (x=0-5) and its catalytic activity in the reduction of NO by CO

A series of layered mixed oxides La4BaCu5-xMnxO13+lambda(x = 0-5) was prepared, characterized and used as catalysts for NO+CO reaction. It was found that all the samples were single phase having a structure with five-layered-perovskite. La4BaCu2Mn3O13+lambda showed the highest activity in the title reaction, this could be attributed to the synergetic effect between Cu and Mn. The results of TPR, TPD and excess oxygen investigations confirmed that the Cu ion would be the active center. The displacement of the Cu ion by Mn caused the Cu ion to be more easily reducible and more content of excess oxygen, and it was beneficial to the activity of the catalyst. The reaction mechanism was also proposed.

LaC_4~n(n=-2,-1,0,+1,+2)分子簇的结构与稳定性

本文用密度泛函方法研究了LaC4n(n=-2,-1,0,+1,+2)分子簇的结构与稳定性。振动频率分析表明，在所提出的九个构型中，当ｎ＝-2，0，+1，+2时，稀土位于碳环上最稳定，而当ｎ＝-1时，尽管稀土位于碳环上能量最低，但没有找到稳定的构型，我们的结果还指出，稀土元素是分子簇中对外部环境最敏感的部位，即最具有反应活性

Structure, Stability and Vibrational Spectra of LaC_5~n(n=-1,0,+1) Clusters

用密度泛含方法研究了ＬａＣ５ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性及振动光谱，对这个六原子体系提出了三种可能构型，点群结构为Ｃ２ｖ对称性．第一个构型为Ｌａ接在弯曲的Ｃ５链上，第二个是Ｌａ通过二个键与Ｃ５环相连第三个是Ｌａ通过一个键与Ｃ５环相连；结果表明，第一个构型即当Ｌａ接在弯曲的Ｃ５链上时能量最低．振动光谱分析指出，当ｎ＝－１时，第二个构型为局域极小值；当ｎ＝＋１时，第一个和第二个构型为局域极小值；对ｎ＝０，局域极小值没有找到.

Theoretical Investigation of LaC~n and La_2C~n(n=-1,0,+1)Clusters

用密度泛函方法研究了ＬａＣｎ及Ｌａ２Ｃｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性．对Ｌａ２Ｃｎ体系，提出了两种可能构型，其中一种具有Ｃ２ｖ对称性，另一种具有Ｄ∞ｈ对称性．计算结果表明，对Ｌａ２Ｃｎ，当ｎ＝＋１，－１时，线状结构最稳定，并且在ｎ＝＋１时，Ｃ２ｖ结构极不稳定有收敛向线状结构的趋势．而当ｎ＝０时，Ｃ２ｖ结构最稳定．最后还计算了ＬａＣ和Ｌａ２Ｃ分子簇的电子亲和势和离化能.