The properties and structures of the mono- and the di- vacancy in Cu crystal

The structures and energies of formation and migration of the mono- and di-vacancy in Cu crystal have been described and calculated with modified analytical embedded atom method (MAEAM). The lattice relaxation is considered with molecular dynamics (MD) method at T=0 K. The results show the FN di-vacancy is the most stable and likely occurs in practice from the energy minimization. Compared with the mono-vacancy, the formation energy of the FN di-vacancy is higher than that of a mono-vacancy, but lower than that of two isolated mono-vacancy. The preferred migration mechanism of the FN di-vacancy is multi-jump of either vacancy (rotating the di-vacancy). The calculated migration energy of the FN di-vacancy is lower than that of a mono-vacancy, so the FN di-vacancy is easier to migrate. All of the calculated results are in good agreement with the experimental values.     

Calculation of the surface energy of bcc transition metals by using the second nearest-neighbor modified embedded atom method

The surface energies for 24 surfaces of all bcc transition metals Fe, Cr, Mo, W, V, Nb and Ta have been calculated by using the second nearest-neighbor modified embedded atom method. The results show that, for all bcc transition metals, the order among three low-index surface energies E_(1 1 0) < E_(1 0 0) < E_(1 1 1) is in agreement with experimental results and E_(1 1 0) is also the lowest surface energy for various surfaces. So that from surface energy minimization, the (1 1 0) texture should be favorable in the bcc films. This is also consistent with experimental results. The surface energy for the other surfaces increases linearly with increasing angle between the surfaces (h k l) and (1 1 0). Therefore, a deviation of a surface orientation from (1 1 0) can be used to estimate the relative values of the surface energy.     

Electronic Structure and Magnetic Properties of SmCo7-xZrx

The electronic structure and magnetism of SmCo_7-xZr_x alloy are investigated using the spin-polarized MS-X. method. The results show that a few of electrons are transferred to the Sm(5d⁰) orbital due to orbital hybridization between Sm and Co atoms. The exchange interactions between 3d and 5d electrons are more important than the polarization effects of the conductive electrons, thus it is the main reason resulting in the long-range ferromagnetic order in SmCo_7-xZr_x. The Curie temperature of SmCo_7-xZr_x is generally lower than that of corresponding pure Co, which may be explained by the weaker average coupling strength between Co lattices due to some negative couplings mainly occurring of 2e site. The calculated results for the Sm₅Co₃₂Zr₂ cluster may lead to a better understanding of why SmCo_7-xZr_x is stable phase. Since the spin-up DOS peak of d electrons at E_F arises and the bonding of electrons at E_F strengthens with increasing Zr concentration, which results in the internal energy of the system decrease, the stable ferromagnetic order forms in SmCo_7-xZr_x.     

碳化钨负载S2O8^2-/ZrO2固体超强酸催化剂上的正戊烷反应研究

首次研究了碳化钨负载S2 O2 -8 ZrO2 (PSZ)固体超强酸催化剂 (WC PSZ)上正戊烷的反应情况及影响催化剂活性的各种因素 ,并用GC MS ,XRD ,BET等手段分析了正戊烷反应产物和催化剂的物理化学性质等 .结果表明 :WC PSZ对正戊烷具有异构化和裂解的双重催化作用 .PSZ在负载适量碳化钨后对正戊烷反应的活性和选择性显著提高 ,显示出优于Pt PSZ催化剂的效果 ,碳化钨的负载量为 2 0 %的效果最佳 .适当的焙烧、活化和反应温度等条件是取得良好反应效果的关键     

Theory of absorption and emission of radiation in molecular collisions: Semiclassical model

A semiclassical transition amplitude is derived for electronically inelastic molecular collisions in the presence of an intense electromagnetic field. The calculation of this amplitude involves the integration of classical trajectories for nuclei moving on effective potential energy surfaces. These surfaces, which exhibit an avoided crossing due to the coupling through the dipole interaction around the resonance nuclear configuration, are analytically continued to their complex intersection points, where trajectories switch surfaces. Other parts of these surfaces are similar to the field-free adiabatic surfaces, where one is shifted by ?ω. Metastable states, formed at some collision energies, are suggested in the field which are absent in the field-free system.     

一维链状冠醚配合物:[{Na(18-C-6)}2(H2O)]n[M(SCN)4]n(M=Pd、Pt)的合成与结构

The reactions of 18-crown-6 with Na₂[M(SCN)₄] (M= Pd,Pt) were studied and the complex 1 [{Na(18-C-6)}₂(H₂O)]_n[Pd(SCN)₄]_n and complex 2 [{Na(18-C-6)}₂(H₂O)]_n[Pt(SCN)₄]_n were characterized by ele-mental analysis, IR and X-ray diffraction analysis. The complexes belong to monoclinic, space group P2₁/n with cell dimensions, 1:a=1.05734(7),b=1.42250(10),c=1.47762(10) nm,β=107.5330(10)°,V=2.1192(2)nm³,Z=2,D_calcd=1.460g·cm^-3,F(000)=964,R₁=0.0406,wR₂=0.1264 and 2:a=1.05985(19),b=1.4237(3),c=1.4744(3) nm,β=107. 096(3)°, V=2.1264(7)nm³,Z=2,D_calcd=1.690g·cm^-3,F(000)=1028,R₁=0.0292,wR₂=0.0859. In the solid state, the complexes 1 and 2 show an one-dimensional chain of [{Na(18-C-6)}₂(H₂O)]²⁺ complex cations and [M(SCN)₄]^2- (M=Pd,Pt) complex anions bridged by Na-N in-teractions.     

均匀沉淀法制备Co(OH)2及其超电容特性

以氯化钴为原料、氨水(28wt%)为沉淀剂采用均匀沉淀法成功地合成了Co(OH)₂。X-射线衍射(XRD)、扫描电镜(SEM)测试表明，表面活性剂Tween-80的加入使所制备的α-Co(OH)₂呈现出类似花朵的形貌;循环伏安、恒电流充放电、交流阻抗和循环寿命等电化学测试表明，该材料的电化学性能也得到一定的提高，其单电极比电容可达到370 F·g^-1。     

一步室温固相化学反应合成纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O

以Keggin结构的钼磷酸(H3PMo12O40·13H2O)与苯丙氨酸(Phe)为原料,利用一步固相化学反应于室温合成了纳米氨基酸杂多电荷转移配合物(HPhe)3PMo12O40·2H2O,采用元素分析,IR,XRD,TEM,UV和循环伏安法等手段对其进行了结构表征及性质研究.结果表明,标题化合物纳米粒子为均匀的球状,粒径约为30～40nm.该化合物中杂多阴离子部分仍保持Keggin结构,但在钼磷酸与苯丙氨酸之间发生了显著的电荷转移.     

烷基吡啶及氯化铝正负离子结构的密度泛函研究

采用量子化学密度泛函方法对N-烷基吡啶阳离子和阴离子AlCl4-,Al2Cl7-和Al3Cl10-进行了全优化计算,得到了阴阳离子的几何构型和净电荷分布.计算发现,吡啶环上的电子数符合4n 2规则,具有芳香性.吡啶阳离子的LUMO轨道主要由环上原子的2pz所贡献,是反键π分子轨道.AlCl4-,Al2Cl7-和Al3Cl10-的HOMO轨道主要由Cl原子的2px所贡献.推测吡啶阳离子的LUMO与阴离子的HOMO相互作用形成离子液体分子.     

One Novel Vanadium-Phosphate Cluster [PV_(2.5)O_(8.5)]-3.83{H_2O} with Three-Dimensional Architecture

A novel vanadium-phosphate compound [PV_2.5O_8.5]·3.83{H_2O}(1)was obtained from the hydrothermal reac-tion and structurally characterized by elemental analysis and single-crystal X-ray diffraction,which exhibited thatthe title complex crystallized in cubic space group I-43m with crystal data:a=1.6115(1)nm,V=4.1848(1)nm~3,Z=12,D_c=1.783 g/cm~3,F(000)=2278,R_1=0.0528,and wR_2=0.1329[I>2σ(I)](all data).The basic unit of{PV_2.5O_8.5}symmetrically extended to closed sphere-like structure of{P_4V_(10)O_(34)},which was further linked to in-terleaving three-dimensional network via sharing four phosphate through μ_3-oxygen atoms around the closedsphere-like structures.