高压下限域富勒烯分子体系构筑的新结构

探索新的碳结构是物理、材料等学科关注的热点课题. 富勒烯分子可看成是一种零维碳结构，其独特的结构和优异的性质为构筑新碳结构提供了理想的构筑单元. 本文介绍了利用限域与高压相结合的方法，在富勒烯限域体系研究中取得的进展，包括溶剂化富勒烯、富勒烯填充单壁碳纳米管（Peapod）限域体系的高压结构转变，总结了溶剂分子等对限域富勒烯高压结构相变与新结构形成的影响. 结果对新型碳结构的设计与构筑提供了新的思路与有益参考.     

高功率脉冲非平衡磁控溅射放电特性和参数研究

用线圈电流控制非平衡磁场,用汤森放电击穿形成深度自触发放电,用磁阱捕获放电形成的二次电子和导致漂移电流,形成了高功率非平衡磁控溅射放电。采用偏压为-100V相对磁控靶放置的圆形平面电极收集饱和离子电流;在距离磁控靶14cm的位置由Langmuir探针测量浮置电位;示波器测量磁控靶的脉冲电压、电流、浮置电位和饱和离子电流信号。装置的放电脉冲功率达到0.9MW,脉冲频率最大值为40Hz左右,空间电荷限制条件是控制电子电流和离子电流的主要机制。     

单壁碳纳米管的电子结构与声子谱的第一性原理计算

针对三种结构类型的单壁碳纳米管的电子结构和声子谱,采用基于密度泛函理论的第一性原理以及CASTEP软件进行了理论计算.在完成建模和结构优化的基础上,对扶手椅型(10,10)、锯齿型(6,0)和螺旋型(4,2)单壁碳纳米管的电子能带及电子态密度、声子谱及声子态密度进行了理论计算,并对计算结果进行了理论分析.结果表明:(10,10)及(6,0)单壁碳纳米管无能量禁带,它们属于金属型管;而(4,2)单壁碳纳米管有一宽度为0.85 eV的能量禁带,它属于半导体型管.以上计算结果与用其它判据给出的结论相一致.在以上三种管的声子谱中,它们依次有120条、72条和168条(其中有简并情况)色散曲线,并且它们的声子态密度依次在频率41.88 THz、23.95THz和23.43 THz处出现最大值,即在这些频率附近的格波最多.这一计算结果与物理规律是一致的.     

激光辐照对二茂铁掺杂单壁碳纳米管的影响

以单壁碳纳米管和二茂铁为原料, 采用气相扩散法合成填充率较高的二茂铁掺杂单壁碳纳米管(Fc@SWNTs)的复合材料. 考察激光辐射对样品的影响, 结果表明, 当激光功率达到20 mW时, 对样品进行10 s辐照, 样品的拉曼光谱出现了稳定的新峰. 对比分析发现, 二茂铁在激光辐照后形成了碳化铁, 同时部分碳源转化成碳管形成了双层碳管. 表明碳化铁是二茂铁裂解向内层碳管转化的中间产物.     

High volumetric hydrogen density phases of magnesium borohydride at high-pressure: A first-principles study

The previously proposed theoretical and experimental structures,bond characterization,and compressibility of Mg(BH 4) 2 in a pressure range from 0 to 10 GPa are studied by ab initio density-functional calculations.It is found that the ambient pressure phases of meta-stable I4 1 /amd and unstable P-3m1 proposed recently are extra stable and cannot decompose under high pressure.Enthalpy calculation indicates that the ground state of F 222 structure proposed by Zhou et al.[2009 Phys.Rev.B 79 212102] will transfer to I4 1 /amd at 0.7 GPa,and then to a P-3m1 structure at 6.3 GPa.The experimental P 6 1 22 structure(α-phase) transfers to I4 1 /amd at 1.2 GPa.Furthermore,both I4 1 /amd and P-3m1 can exist as high volumetric hydrogen density phases at low pressure.Their theoretical volumetric hydrogen densities reach 146.351 g H 2 /L and 134.028 g H 2 /L at ambient pressure,respectively.The calculated phonon dispersion curve shows that the I4 1 /amd phase is dynamically stable in a pressure range from 0 to 4 GPa and the P-3m1 phase is stable at pressures higher than 1 GPa.So the I4 1 /amd phase may be synthesized under high pressure and retained to ambient pressure.Energy band structures show that they are both always ionic crystalline and insulating with a band-gap of about 5 eV in this pressure range.In addition,they each have an anisotropic compressibility.The c axis of these structures is easy to compress.Especially,the c axis and volume of P-3m1 phase are extraordinarily compressible,showing that compression along the c axis can increase the volumetric hydrogen content for both I4 1 /amd and P-3m1 structures.     

单分散性Fe3O4纳米颗粒的制备及其表征

本文以硝酸铁和乙二醇为原料,采用溶胶-凝胶法得到的前驱物经过真空热处理直接得到了单分散性Fe3O4纳米颗粒.利用X射线衍射仪(XRD)、场发射扫描电子显微镜(FESEM)、激光粒度分析仪和振动样品磁强计等测试手段对样品的结构、形貌、粒径以及磁学性能等进行了表征.结果表明,随着热处理温度的提高,Fe3O4纳米颗粒的粒径增大,并且其饱和磁化强度和矫顽力也随之增加.     

科研求学道路上的点滴体会和感想

<正>今年的"三·八"国际妇女节,《物理》编辑部向我约稿,希望我从女生自身的角度说说物理,对此我感到非常荣幸!可说实话,答应下来我有些犯难,因为我的经历并不复杂,在同一所大学读了本科,然后继续读硕士、博士,留校,出国做两年博士后,再回来,一直到现在。但是,我在科研求学道路上有些体会和感想,就在这里和大家分享吧,希望能对年青的学子们,特别是有学术追求的学妹们,有所启发和帮助。     

Effects of High Pressure on BC3

High-pressure phases of BC3 are studied within the local density approximation under the density functional theory framework. When the pressure reaches 20 GPa, the layered BC3 that is a semiconductor at ambient pressure, becomes metallic. As the pressure increases, the material changes into a network structure at about 35 GPa. To understand the mechanism of phase transitions, band structure and density of states are discussed. With the increase of pressure, the width of bands broadens and the dispersion of bands enlarges. Additionally, the density of states of the network bears great resemblance to that of diamond. Formation of the sp3 bonding in the network is the main reason for the structural transformation at 35 GPa.     

Structural Evolution of D5h（1）-C90 under High Pressure:A Mediate Allotrope of Nanocarbon from Zero-Dimensional Fullerene to One-Dimensional Nanotube

The hybridization of fullerene and nanotube structures in newly isolated C₉₀ with the D_{5 h} symmetric group(D_{5 h}（1）-C₉₀) provides an ideal model as a mediating allotrope of nanocarbon from zero-dimensional（OD） fullerene to one-dimensional nanotube.Raman and infrared spectroscopy combined with classical molecular dynamics simulation were used to investigate the structural evolution of D_{5 h}（1）-C₉₀ at ambient and high pressure up to35...     

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用线圈电流控制非平衡磁场,用汤森放电击穿形成深度自触发放电,用磁阱捕获放电形成的二次电子和导致漂移电流,形成了高功率非平衡磁控溅射放电。采用偏压为-100V相对磁控靶放置的圆形平面电极收集饱和离子电流;在距离磁控靶14cm的位置由Langmuir探针测量浮置电位;示波器测量磁控靶的脉冲电压、电流、浮置电位和饱和离子电流信号。装置的放电脉冲功率达到0.9MW,脉冲频率最大值为40Hz左右,空间电荷限制条件是控制电子电流和离子电流的主要机制。