正电子冲击下氦电离三重微分截面的理论计算

我们发展了一种正电子碰撞原子电离的畸变波Born近似方法， 在这个方法中，正负电子偶素通道通过一个ab initio的光学势附加到入射粒子和靶的相互作用势上，且通道对电离作用被第一次被考虑在正电子碰撞原子电离的过程中. 应用这个方法计算了在50 eV入射能量范围氦的电离的三重微分截面，计算结果和实验数据很好的符合.     

羟基饱和锯齿型石墨烯纳米带的电子结构

利用密度泛函理论,计算了羟基饱和锯齿型石墨烯纳米带(OH-ZGNRs)的相对稳定性和外加横向电场对其电子结构的影响.计算结果表明:OH-ZGNRs比氢饱和ZGNRs(H-ZGNRs)更为稳定,具有窄带隙自旋极化基态.此外,在外加横向电场作用下,OH-ZGNRs可实现半导体到半金属相转变. 关键词： 石墨烯纳米带 密度泛函理论 电场     

光学势在(e, 2e)反应动力学过程的作用

将光学势包含到畸变波Bohn近似(DWBA)方法的畸变势中,修正了DWBA理论.计算了共面高非对称动力学条件下Ar原子2p壳层的三重微分截面,并与标准的DWBA计算得到的结果进行了比较.计算结果表明,光学势在Ar (2p)的电离过程中起着重要的作用. 关键词： 光学势 畸变波Bohn近似 三重微分截面     

Li-N, Li-2N共掺p型ZnO的第一性原理研究

利用密度泛函理论, 计算了本征ZnO, Li-N共掺杂ZnO及Li-2N共掺杂ZnO的电子结构. 计算结果表明, Li-N及Li-2N共掺杂ZnO体系的Fermi能级均不同程度地进入价带顶, 并在Fermi能级附近形成浅的受主能级, 这说明, Li, N原子共掺杂可获得稳定的p型ZnO;与Li-N掺杂ZnO体系相比, Li-2N掺杂ZnO体系进一步提高了体系的载流子浓度, 更有利于获得p型ZnO.     

Effect of Polarization in （e, 2e） Ionization of Argon

The triple differential cross section of the Ar 2p orbital in a highly asymmetric geometry is calculated by using a modified distorted wave Born approximation method. A short-range polarization potential via density-functional theory is included in our calculations. It is shown that polarization potential is particularly important for calculations of the triple differential cross section.     

碳纳米片-碳纳米管复合材料的一步合成及其场 发射性质研究

利用等离子体化学气相沉积技术, 在引入Ti过渡层后的Co膜表面一步制备出碳纳米片-碳纳米管复合材料, 研究了Co膜厚度对复合材料形貌及场发射性质的影响. 当Co薄膜厚度为11 nm时, 得到了垂直基片定向生长的碳纳米管和碳纳米片复合物, 此时, 碳纳米片分布在碳纳米管的管壁上和管的顶端, 样品的场发射性能最佳.     

光学势在(e，2e)反应动力学过程的作用

将光学势包含到畸变波Bohn近似(DWBA)方法的畸变势中,修正了DWBA理论.计算了共面高非对称动力学条件下Ar原子2p壳层的三重微分截面,并与标准的DWBA计算得到的结果进行了比较.计算结果表明,光学势在Ar (2p)的电离过程中起着重要的作用.     

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）： A first-principles density-functional study

First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co(200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co(200)substrate, which can gain a new insight into the growth mechanism of graphene.     

Theoretical Investigation on the Absorption and Emission Properties of the Three Isomers of Bis（thiocyanato）（2,2^1-bipyridyl）platinum（ll）

This paper presents a Density Functional or Time Dependent Density Functional （DFT/TDDFT） study of the molecular and electronic structures, optical absorption and emission spectra of three linkage isomers： bis（isothiocyanato-S）（2,2^1-bipyridyl） platinum（II） （[Pt（SCN）2（bpy）]）, （isothiocyanato-S）（thiocyanato-N）-（2,2^1-bipy- ridyl） platinum（II） （[Pt（SCN）（NCS）（bpy）]）, and bis（thiocyanato-N）（2,2^1）-bipyridyl）platinum（II） （[Pt（NCS）2（bpy）]）, in which different coordination ligands based on the N- and S-coordination of the thiocyanato ligands control the luminescent color. The electronic structures were studied using the B3LYP functional. Optimized geometries Were compared to the experimentally observed structures. TDDFT calculation was carded out to investigate the excited singlet and triplet states. Calculations have been performed both in vacuo and in solvents, using a polarized continuum model （PCM） to account for solute-solvent interactions. Inclusion of the solvent led to a significant energy change, and as a consequence, the computed spectrum calculated in the presence of the solvent was in good agree- ment with the experimental determinations. The first two absorptions were found to originate from mixed plati- num-SCN （or NSC） to bipyridyl-n＊ transitions rather than pure metal-to-ligand-charge-transfer （MLCT） transitions, whereas the higher-energy bands arose from intraligand n→π＊ transitions. The stretching frequencies of C≡N have been calculated both in the ground and excited states, which are relative to the charge transition during the excitation. In addition, different sizes of basis sets were also discussed in this paper.     

铂二硫氰(2,2’)二联吡啶三种异构体吸收与发射光谱的理论研究

采用密度泛函与依时密度泛函理论(Density Functional Theory and Time-dependent Density Functional Theory, DFT/TDDFT)对铂二硫氰(2,2’)二联吡啶三种异构体[Pt(SCN)₂(bpy)]，[Pt(SCN)(NCS)(bpy)]和[Pt(NCS)₂(bpy)]的分子与电子结构，吸收与发射光谱进行了理论研究。研究不同异构体对此类化合物吸收与发射性质的影响。