RMn12-xFex(R=Y,Ho,Er)择优占位和晶格振动的原子级模拟

利用基于第一性原理和陈氏晶格反演方法获得的原子间相互作用对势模拟计算了RMn12-xFex（R=Y，Ho，Er）金属间化和物的结构性质，计算结果表明第三组元Fe择优占据8f晶位，8j晶位与8i晶位次之，计算的晶格常数与实验结果符合较好.利用晶格反演的原子间相互作用对势对RMn12-xFex复杂结构的一些力学性质如弹性常数和体模量进行了模拟计算，并首次探讨了该体系的声子态密度曲线及德拜温度.     

反应型纳米级磁核聚烯烃类磁性材料的研究——(Ⅰ)纳米级Fe_3O_4磁性超微粒的制备和性能研究

本文以共沉淀法制备了纳米级Fe_3O_4磁性超微粒,并研究了各种制备条件对磁性能的影响.     

XeFn(n=2、4、6)的合成、结构和性质

氟化氙是一种很好的氟化剂,反应产率高,氟化选择性好,有着极好的应用前景.同时以氟化氙为代表的一系列氟化物的合成极大地促进了无机化学理论的发展.因此从XeFn(n=2、4、6)的合成、结构和性质三方面进行综述,以期对稀有气体化合物——氙的氟化物有一个较全面的认识.     

有机锡氧四元杂环化合物(μ-O)_2Sn_2R_4(R:Me,Et)的理论研究

利用Gaussian03W在LANL2DZ基组水平对有机锡氧四元杂环结构化合物(μ-O)2Sn2R4(R:Me,Et)进行理论研究,优化了几何构型,获得键参数,分析了化合物的Mayer键级,计算出分子体系能、分子最高占据轨道能和分子最低未占据轨道能,经Mulliken布居分析原子净电荷分布,计算出原子轨道对分子轨道的组成贡献。结果表明,除(μ-O)2Sn2Me4外的标题化合物均稳定,为有机锡氧四元杂环化合物(μ-O)2Sn2R4(R!Me)的合成提供理论基础。     

两个新的原子簇化合物[MoCu3OxS4-x(PPh3)3{S2P(OPri)2}] (x=0,1)的合成和表征

硫代钼酸铵([NH4]2[MoOxS4-x](X=0,1))和O,O'-二异丙基二硫代磷酸亚铜([CuS2P(OPri)2])在三苯基膦(PPh3)存在下反应得到两个新的含二异丙基二硫代磷酸盐的硫系原子簇化合物[MoCu3OS3(PPh3)3{S2P(OPri)2}]和[MoCu3S4(PPh3)3{S2P(OPri)2}].[NH4]2[MoOxS4-x](X=0,1)通过钼酸钠(Na2MoO4·2H2O)和硫化氢(H2S)反应得到,[CuS2P(OPri)2]由五硫化二磷(P2S5)和异丙醇((CH3)2CHOH)、氯化亚铜(CuCl)反应而得.最终合成产物通过元素分析和红外光谱,电子光谱表征.     

GanP(n=1-7)团簇的几何结构和电子性质

利用密度泛函理论中的广义梯度近似对GanP（n=1-7）团簇的几何结构、电子性质及稳定性进行分析,得到GanP团簇的最低能量结构．结果表明,n=5时GanP团簇由二维转变为三维结构．综合GanP基态团簇的平均结合能、总能的二阶差分,垂直电离势和垂直电子亲和势可知,n=3和5的团簇较邻近的团簇稳定．除了n=5外,P原子掺杂未引起主团簇Gan结构发生显著变化,比较Gan和GanP团簇基态的平均结合能和垂直电离势,发现P原子掺杂后,使体系的稳定性增强,金属性减弱．     

茂金属配合物{o-[OPh(CO2)(R)]Zr(G5H4SiMe3)2} (R:NO2,CN,Ph,OH,Me)的电子结构研究

运用G98W，采用STO－3G基组，对茂金属配合物{o－[OPh(CO2)(R)]Zr(C5H4SiMe3)2}（R：（1）.NO2，（2）.CN,(3).Ph,(4).OH,(5).Me)进行从头算研究，探讨这些配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律，以及一些前沿分子轨道的组成特征等，为催化活性研究和分子设计提供理论参考。     

不同浓度La掺杂LiMPO4(M=Fe,Mn)电子结构及Li+扩散的第一性原理研究

该文基于密度泛函理论(DFT)的 CASTEP 软件包,对掺杂不同浓度 La 的 LiMPO₄(M=Fe,Mn)的晶胞结构和 Li⁺扩散进行研究 . 通过对超胞内的 Fe 和 Mn 进行替换,使 La 的掺杂浓度分别为1/16、1/8 和 1/4. 对比晶格常数发现,伴随 La 浓度的增加晶胞常数 a 增大 . 比较不同浓度掺杂体系带隙的变化和费米面附近的态密度图,发现 Fe 和 Mn 原子价电子数目的不同是导致体系电子结构不同的根本原因 . 通过构建 Li 空位模拟 Li⁺扩散的始末状态,研究不同浓度 La 掺杂对扩散势垒和扩散系数(扩散速率)的影响,发现 LiFePO₄与 LiMnPO₄均随着 La 掺杂浓度的增加 Li⁺扩散速率降低;La 掺杂浓度为 1/16 时 LiFePO₄体系中 Li⁺的扩散速率具有最大值 .     

关于图〈c_4,m〉和图(Y from S=1 to l)c_2(4,m_s)的k—优美性

我们熟知c4是优美图,在c4的基础上,马克杰等在文[1]中已证明了〈c4,8〉和c4(2,m)是优美图.本文将〈c4,8〉推广到〈c4,m〉,并证明了它是k—优美图;将一个图〈c4,m〉推广到l个c4(2,ms)(s=1,2,…,l)的并也是k—优美图     

〔(CH_2)_6N_4H〕_2〔RE(NO_3)_5(H_2O)_2〕(RE=Nd,Ce)的合成和晶体结构

采用四园衍射仪测定了标题的晶体结构,均属单斜晶系,空间群为P2_1/c,晶体参数:Nd〔Ce〕:a＝23.6353(6)〔23.6353(6)〕(?),b＝9.6483(6)〔9.6917(6)〕(?),c＝13.5515(6)〔13.5861(6)〕(?),β=112.348(7)〔112.316(8)〕°,v＝121.1873(3)〔121.3361(3)〕(?)~3,z＝4。     

Electronic structure and magnetism of RMn6 Sn6 (R=Tb,Dy)

This article reports first-principles band structure calculations for RMn6Sn6 (R=Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA), and yields results showing that both TbMn6Sn6 and DyMn6Sn6 are ferrimagnetic compounds with antiparallel aligned moments of R and Mn atoms. In this research the 4f states of R atoms are treated as localized states, i.e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43 μB and 2.38 μB, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28 μB and 11.20 μB. All the calculation findings accorded well with experimental results.     

Electronic structure and magnetism ofRMn6Sn6 (R=Tb, Dy)

This article reports first-principles band structure calculations forRMn₆Sn₆ (R=Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA), and yields results showing that both TbMn₆Sn₆ and DyMn₆Sn₆ are ferrimagnetic compounds with antiparallel aligned moments ofR and Mn atoms. In this research the 4f states ofR atoms are treated as localized states, i.e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43 μ_B and 2.38 μ_B, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28 μ_B and 11.20 μ_B. All the calculation findings accorded well with experimental results. Project supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of China.     

Structure and Magnetic Properties of Fe1-xCx Solid Solution Prepared by Mechanical Alloying

Supersaturated solid solutions Fe1-xCx （0≤x≤0.9 ） of wide composition range have been prepared by mechanical alloying process. Nanocrystalline phase was formed for 0 ≤ x ≤ 0.67 and a large grain phase for 0.75 ≤ x ≤ 0.9. The large fraction of graphite volume puts off formation of nanocrystalline phase for high carbon content. In the large grain phase, magnetization follows simple magnetic dilution, and eoereivity He is mainly due to dissolution of carbon at grain boundaries. In the nanocrystalline phase the alloying effect of carbon is revealed by a distinct reduction of average magnetic moment. The increasing lattice constant with increasing carbon content is observed for x ≤ 0.5, suggesting that the high carbon concentration may enhance diffusion of carbon into the Fe lattice. It shows a discontinuity in the Hc variation with a grain size D of nanocrystalline phase. For small grain D below the critical value, Hc increases with D. For a large grain D, Hc decreases with increasing D. The solubility limit of carbon in a-Fe extended by nanocry- stalline phase formation is discussed.