A DFT Investigation on the Co-adsorption of H_2 and Ions inside the Carbon Nanotube

We studied the co-adsorption of hydrogen molecule and ions (Li,K,Mg,Ca) inside the single-walled carbon nanotubes (SWNTs) by using density-functional theory (DFT).The band structures (BS),density of states (DOS),charge transfer and difference charge density are presented.We discussed the interaction between the ions (Li,K,Mg,Ca) and H 2.Meanwhile,the binding energy indicates that ionization can increase the adsorption energy of H 2 in CNT.     

Temperature dependence of surface and structure properties of ZnCdO film

Zn1-xCdx O films are grown on c-sapphire substrates by laser molecular beam epitaxy(LMBE) at different temperatures. Their crystallographic structures, compositions, surface electronic structures are investigated. The a-axis lattice constant of Zn0.95Cd0.05 O is 3.20. Moreover, the epitaxial relationship shows a 30°-in-plane rotation of the film with respect to the c-sapphire substrate. When the substrate temperatures arrives at 500℃, the in situ reflection high-energy electron diffraction(RHEED) pattern of Zn Cd O film shows sharp streaky pattern. The maximum Cd content of Zn Cd O film grown at low substrate temperatures increases up to about 29.6 at.%, which is close to that of the ceramic target. In situ ultraviolet photoelectron spectroscopy(UPS) measurements demonstrate that Zn Cd O film exhibits intense peaks at 4.7 e V and 10.7 e V below the Fermi level, which are assigned to the O 2p and Zn 3p states. Energetic distance between Zn 3d and Cd 4d is 0.60 e V. Above 470 nm, the thin film shows excellent optical transmission.     

掺杂BaTiO3/SrTiO3多层膜与太赫兹波相互作用

掺杂半导体中的载流子吸收在THz波段非常明显,其相互作用研究是研制THz通信中的关键器件之一的基础。采用氟化氪（KrF）脉冲准分子激光烧蚀沉积（PLD）技术,制备了Ni掺杂BaTiO3/SrTiO3多层膜。基于辐射频率为3.09 THz、脉冲功率为10 mW量级的THz 量子级联激光器(QCL)光源研究了太赫兹波在Ni掺杂BaTiO3/SrTiO3多层膜中的传输,发现损耗主要是Ni颗粒的非共振吸收导致。