环式M(SO2)(M=Zn, Cd)分子及其阴离子的基质隔离红外光谱和密度泛函理论计算

激光溅射锌和镉原子与SO₂分子反应的低温基质隔离红外光谱实验表明,在氩和氖的惰性基质中,形成了环式M(SO₂)分子及其阴离子M(SO₂)^- (M=Zn, Cd)．相关同位素(³⁴SO₂和S¹⁸O₂)替代实验及密度泛函理论计算均证实了这一结果．此外,自然电荷布居分析表明电子从金属锌和镉的s轨道转移到了SO₂配体上形成了M⁺(SO₂)^-“离子对”复合物,且该分子中的Zn-O键以及Cd-O键均表现出强的极化共价性．而Hg原子在与SO₂反应中所表现出来的惰性可由其较强的相对论效应所致的6s价电子层收缩与高电离电位得以解     

Metallic nanowires for subwavelength waveguiding and nanophotonic devices

Plasmonics is a rapidly developing field concerning light manipulation at the nanoscale with many potential applications, of which plasmonic circuits are promising for future information technology. Plasmonic waveguides are fundamental elements for constructing plasmonic integrated circuits. Among the proposed different plasmonic waveguides, metallic nanowires have drawn much attention due to the highly confined electromagnetic waves and relatively low propagation loss. Here we review the recent research progress in the waveguiding characteristics of metallic nanowires and nanowire-based nanophotonic devices. Plasmon modes of both cylindrical and pentagonal metallic nanowires with and without substrate are discussed. Typical methods for exciting and detecting the plasmons in metallic nanowires are briefly summarized. Because of the multimode characteristic, the plasmon propagation and emission in the nanowire have many unique properties, benefiting the design of plasmonic devices. A few nanowire-based devices are highlighted, including quarter-wave plate, Fabry-Prot resonator, router and logic gates.     

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules （3d-metal phthalocyanine and tetraphenylporphyrin molecules） on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the dz2 orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au（111） surface generally has a weak interaction with the adsorbed molecule compared with the Cu（ll 1） surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA＋U calculation according to Dudarev＇s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.     

金属诱导低温制备多晶硅薄膜工艺新进展

多晶硅薄膜由于兼具稳定性、高光敏性、便于大面积沉积等优势成为目前光伏领域的研究热点.本文综述了近几年金属诱导非晶硅薄膜晶化的新工艺,介绍了各种工艺条件对多晶硅薄膜材料的结构、金属含量的调控规律.最后展望了未来的发展趋势.     

Field-induced insulator-metal-insulator transitions in low-energy H2- ion-irradiated epitaxial La2/3Cal/3MnO3 thin films

Epitaxial La2/3Cal/3MnO3 thin films grown on LaA103 （001） substrates were irradiated with low-energy 120-keV H＋ ions over doses ranging from 1012 ions/cm2 to 1017 ions/cm2. The irradiation suppresses the intrinsic insulator-metal （I-M） transition temperature and increases the resistance by reducing the crystallographic symmetry of the films. No irradiation-induced columnar defects were observed in any of the samples. The specific film irradiated at a critical dose around 8 x 1015 ions/cm2 is in a threshold state of the electric insulator where the I-M transition is absent. In an external field of 4 T or higher, the I-M transition is restored and thus an enormous magnetoresistance is observed, while a negative temperature coefficient resumes as the temperature is reduced further. Magnetic relaxation behavior is confirmed in this and other heavily irradiated samples. The results are interpreted in terms of the displacement of oxygen atoms provoked by ion irradiation and the resulting magnetic glassy state, which can be driven into a phase coexistence of metallic ferromagnetic droplets and the insulating glass matrix in a magnetic field.     

6H-SiC衬底上AlGaN基垂直结构紫外LED的制备

利用金属有机物化学气相沉积方法,在n型6H-SiC衬底上制备了15对Si掺杂Al_(0.19)Ga_(0.81)N/Al_(0.37)Ga_(0.63)N DBR,并采用低温AlN缓冲层有效抑制了DBR结构中裂纹的产生,得到了表面均方根粗糙度仅为0.4 nm且导电性能良好的n型DBR,其在369 nm处峰值反射率为68%,阻带宽度为10 nm。在获得导电DBR的基础上,进一步在n型6H-SiC衬底上构建了有、无DBR的垂直结构紫外LED。对比两者电致发光光谱,发现DBR结构的引入有效增强了LED紫外发光强度。     

金属原子修饰石墨烯体系催化性能的理论研究

采用基于密度泛函理论的第一性原理方法研究了单个CO 和O2气体分子在金属原子修饰石墨烯表面的吸附和反应过程. 结果表明: 空位缺陷结构的石墨烯能够提高金属原子的稳定性, 金属原子掺杂的石墨烯体系能够调控气体分子的吸附特性. 通入混合的CO和O2作为反应气体, 石墨烯表面容易被吸附性更强的O2分子占据, 进而防止催化剂的CO 中毒. 此外, 对比分析两种催化机理(Langmuir-Hinshelwood和Eley-Rideal)对CO氧化反应的影响. 与其它金属原子相比, Al原子掺杂的石墨烯体系具有极低的反应势垒(< 0.4 eV), 更有助于CO氧化反应的迅速进行.     

双面金属包覆介质波导模序数的判别方法

在双面金属包覆介质波导中 ,随着介质层厚度的变化 ,会出现TM0 模与TM1 模的分离和简并两种状态 ,从而影响衰减全反射 (ATR)谱中模序数的确认。通过对金属波导的理论分析和实验研究 ,提出了三种模序数确认方法 :本征角计算法、吸收峰全峰半宽比较法和吸收峰峰间距比较法 ,实现了两种状态下对模序数的准确判断     

爆轰驱动金属半球飞层自由面速度的测量

钝感炸药爆轰产物驱动金属飞片的研究工作直接同武器设计相联系。为探索研究爆轰产物驱动金属飞片的运动规律及金属材料本构关系对爆轰产物驱动飞片自身飞行的影响，用任意反射面速度干涉仪VISAR（Vclocity Interfcrometer Systcm for Any Rcflector）对不同厚度的铜半球飞层上多个点的速度历程进行了测量，得到了飞层运动的速度-时间曲线，给理论分析提供了实验数据。     

气流混合对生长GaN：Si膜性能影响的研究

用金必有机化学气相沉积技术在三种不同型号的反应管中生长了GaN:Si膜。通过对样品的光电及结晶性能的分析，研究了气流混合时间不同对GaN:Si膜性质的影响。结果表明：合理的Ⅲ、Ⅴ族气流混合对提高GaN:Si膜的光电及结晶性能很重要。Ⅲ、Ⅴ族气流混合太早，气流混合时间长，GaN:Si膜的黄带与发射强度之比较大，X射线双晶衍射半高宽；Ⅲ、Ⅴ族气流混合太晚，尽管可减少预反应，但气流混合不均匀，致使GaN:Si膜的发光性能及结晶性能变差。使用Ⅲ、Ⅴ族气流混合适中的反应管B生长、获得了光电及结晶性能良好的CaN:Si单晶膜。