Effect of C layer on the structures and magnetic properties of (0 0 1)-oriented [C/CoPt]n/Ag films

CoPt/Ag and [C/CoPt]n/Ag thin films have been prepared onto the glass substrates by magnetron sputtering. We investigated the evolution of texture and magnetic properties of CoPt/Ag and [C/CoPt]n/Ag films. The results show that C-doping plays an important role in improving (0 0 1) texture, improving the order parameter S, reducing the intergrain interactions, and making the magnetization reversal mechanism more close to Stoner-Wolfarth rotational mechanism. The growth mechanism of (0 0 1) texture also seems to be related strongly to the films thickness. Our results show that the highly (0 0 1)-oriented films with ordered fct phase have a significant potential for the perpendicular media of extremely high-density recording.     

A study of the effect of ZrO2 on the magnetic properties of FePt/ZrO2 multilayer

Fe_xPt_100−x(30 nm) and [Fe_xPt_100−x(3 nm)/ZrO₂]₁₀ (x = 37, 48, 57, 63, 69) films with different ZrO₂ content were prepared by RF magnetron sputtering technique, then were annealed at 550 °C for 30 min. This work investigates the effect of ZrO₂ doping on the microstructural evolution, magnetic properties, grain size, as well as the ordering kinetics of FePt alloy films. The as-deposited films behaved a disordered state, and the ordered L1₀ structure was obtained by post-annealing. The magnetic properties of the films are changed from soft magnetism to hard magnetism after annealing. The variation of the largest coercivities of [Fe_xPt_100−x/ZrO₂]₁₀ films with the Fe atomic percentage, x and differing amounts of ZrO₂ content reveals that as we increase the ZrO₂ content we must correspondingly increase the amount of Fe. This phenomenon suggests that the Zr or O atoms of ZrO₂ preferentially react with the Fe atoms of FePt alloy to form compounds. In addition, introducing the nonmagnetic ZrO₂ can reduce the intergrain exchange interactions of the FePt/ZrO₂ films, and the interactions are decreased as the ZrO₂ content increases, the dipole interactions are observed in FePt/ZrO₂ films as the ZrO₂ content is more than 15%.     

CnBδ(δ=0, ±1; n =1～6)团簇的结构、稳定性和光谱

采用密度泛函理论(DFT)的B3LYP方法,在6-31G*和6-311＋G(3df)水平上对C_nB(n=1～6)团簇及其阴离子和阳离子的几何构型和电子结构进行了优化和振动频率计算.得到了C_nB(n=1～6)团簇的电离能,绝热电子亲合势以及C_nB^δ(δ=0,±1)团簇的能隙.结果表明C_nB^－(n=1～6)团簇的基态构型均为线形,这与等电子的C_n簇合物的结构是一致的; C_nB(n=1～6)团簇的基态构型中,除C₂B为不对称的三角形,C₆B为具有C_2v对称性的环状结构外,其余均为线形结构.阳离子团簇中n=2、3、6的基态结构具有C_2v对称性外,其它几个均为线形结构.从几何参数和振动频率上发现,采用密度泛函B3LYP方法在6-311＋G(3df)和6-31G*两种基组上计算得到的键长参数和振动频率非常接近,说明B3LYP方法在计算C_nB簇合物结构参数上对于基组的选择是不太敏感的.通过对C_nB(n=1～6)的光电子能谱性质的研究发现,C₄B容易获得一个电子形成阴离子团簇,但失去一个电子是很困难的,这与实验上观测到的结果非常吻合.     

Structure and stability of endohedral X@Si20H20 complexes (X = Li, Na, K, Be, Mg, Ca)

The structure and stability of endohedral X@Si₂₀H₂₀ complexes (X = Li^0/+, Na^0/+, K^0/+, Be^0/2+, Mg^0/2+, Ca^0/2+) have been studied at the B3LYP/6-31G* level of density functional theory. It is found that complexes with X = Na^0/+, K^0/+, Mg and Ca^0/2+ are energy minimum structures with X at the cage center in I_h symmetry, while those with X = Li^0/+, Be^0/2+, Mg²⁺ have off-centered structures with X towards one pentagon face in C_5v symmetry. Large electron or charge transfer between the Si₂₀H₂₀ cage and the encapsulated X has been observed.     

Structure and Aromaticity of AlCO-substituted Semibullvalene

The structures, energies and aromaticity (the nuclear-independent chemical shifts, NICS) of AlCO-substituted semibullvalenes were investigated at the B3LYP/6-311+G** level. Similar to BCO-substituted analogues, [2,6]-AlCO-semibullvalene is neutral bishomoaromatic. The NICS values reveal that the aromaticity of AlCO-substituted structures is smaller than that of BCO analogues.     

内含式化合物X@B12P12的结构与稳定性研究

采用B3LYP/6-31G*方法，对内含式化合物X@B₁₂P₁₂(X=Li^0/+、Na^0/+、K^0/+、Be^0/2+、Mg^0/2+、Ca^0/2+、H和He)的不同对称性构型进行了计算，讨论其最稳定构型的几何参数、布居分析、偶极矩、电离势、包含能、振动频率、能隙和自旋密度． 发现在X@B₁₂P₁₂化合物中，客体X=Li、Na^0/+、K^0/+、Mg^0/2+、Ca^0/2+和He处在偏离笼的中心0.006 nm的半径内． Be²⁺沿着C₃轴偏离中心点0.279 nm． 在Be@B₁₂P₁₂和H@B₁₂P₁₂的基态结构中，Be和H与笼上的B原子成键． 除Li@B₁₂P₁₂、 Be²⁺@B₁₂P₁₂和He@ B₁₂P₁₂外， 其余结构为C_s对称稳定构型．     

Structure and stability of closo-BnHn−2(CO)2 (n = 5–12)

Closo-B_nH_n−2(CO)₂ (n = 5–12), isolobal analogues of closo-C₂B_n−2H_n, have been investigated at the B3LYP/6-311+G^**density functional level of theory. The most stable isomers of closo-B_nH_n−2(CO)₂ are similar to those of closo-C₂B_n−2H_n in geometric patterns apart from closo-B₆H₄(CO)₂, and closo-B_nH_n−2(CO)₂ is much less strained than closo-C₂B_n−2H_n. Energetic analysis identifies closo-B₆H₄(CO)₂, closo-B₁₂H₁₀(CO)₂ and closo-B₁₀H₈(CO)₂ to be most stable, of which the latter two cages have been prepared experimentally. On the basis of the negative and rather large nucleus independent chemical shifts (NICS), closo-B_nH_n−2(CO)₂ are aromatic. To aid further experimental study, the CO stretching frequencies have been computed.     

在光敏性三元聚合物混合物中构造 多尺度有序图案

由多组分聚合物混合物所形成的多尺度有序结构能够展现出许多新奇的物理化学性质, 从而使其在材料工程领域具有十分重要的潜 在应用价值. 本文通过计算机模拟, 在光敏性不相容三元混合物体系中创建了多尺度有序结构. 通过调节光照区域和掩膜形状, 获得了棋盘形、箭靶状等十分独特的形貌, 并且这些结构可以在实验上通过在适当的时间淬火而稳定较长的时间. 详细探讨了组分比、掩膜宽度、间距以及光照强度对体系的影响, 从而为实现多尺度长程序花样薄膜的制备提供了一个简便的途径, 同时也为纳米器件的制备提供了一定的指导.     

N2H4在NiFe(111)合金表面吸附稳定性和电子结构的第一性原理研究

采用基于色散校正的密度泛函理论进行了第一性原理研究, 详细分析了肼(N₂H₄)在Ni₈Fe₈/Ni(111)合金表面稳定吸附构型的吸附稳定性和电子结构及成键性质. 通过比较发现, 肼分子以桥接方式吸附在表面的两个Fe原子上是最稳定的吸附构型, 其吸附能为-1.578 eV/N₂H₄. 同时发现, 肼分子在这一表面上吸附稳定性的趋势为: 桥位比顶位吸附更有利, 且在Fe原子上比在Ni原子上的吸附作用更强. 进一步分析了不同吸附位点上稳定吸附构型的电子结构、电荷密度转移以及电子局域化情况. 结果发现: 相同吸附位点的电子态密度图基本一致, 并且N原子的p轨道和与之相互作用的表面原子的d轨道之间存在态密度上的重叠; 吸附后电荷密度则主要从肼分子转移到表面原子之上; 在电子局域化函数切面图中也发现吸附后电子被局域到肼分子的N原子和相邻的表面原子之间. 这些电子结构的表征都充分说明肼分子与表面原子之间通过电荷转移形成了强烈的配位共价作用.