高电荷态离子与固体表面作用的离子溅射和电子发射的实验研究

高电荷态离子与固体表面相互作用的研究是目前国际上广受关注的热点研究领域之一。本论文详细介绍了在兰州重离子加速器国家实验室ECR离子源上建成的高电荷态离子表面物理实验平台；着重叙述了在实验平台上完成的高电荷态离子在固体表面引起的离子溅射和电子发射的研究。我们用初动能Ek=216～720keV的高电荷态Pb36+离子和初动能为Ek=144～288keV的Arq+（q =11～16）离子以不同入射角度(Ψ＝15º～80º)作用于Nb、Si和SiO2表面，通过研究离子溅射产额与入射离子初动能、势能（电荷态）和入射角度的关系，得到了以下结论：离子溅射产额与炮弹离子的势能沉积和动能作用有关；对Ar离子，电荷态从11增加到16时，离子溅射产额是随之增长的。而对Pb36＋离子，表面离子溅射产额随入射离子初动能的变化关系跟核阻止能损随入射离子初动能的变化关系是一致的，离子溅射产额与核阻止能损是线性相关的。认为高电荷态引发的表面离子溅射过程是势能沉积作用与线性级联碰撞过程协同作用的结果。我们还测量了Heq+(q=1,2, Ek=12keV～48keV)，Neq+(q=2～8, Ek=18～192keV)，Arq+(q=3～12, Ek=72keV)离子垂直作用于Si, W, Au表面产生的电子发射产额。得到了纯粹势能电子发射产额与入射离子势能的定量关系，势能电子产额随入射离子势能的增加而线性增加，势能每增加1eV，单离子电子发射产额增加0.0088（以初动能为42keV的Neq+入射到W表面为例）。势能电子发射增量跟靶的性质有关，W表面对势能变化的响应最剧烈，其次是Si表面。通过引入纯粹动能电子产额与电子能损的比值B分析和研究了动能电子发射，随着入射离子原子序数和初动能的增加，B因子有缓慢降低的趋势；B因子与靶材料密切相关，Au靶的B因子明显大于Si靶和W靶；我们还首次把B因子的研究扩展到高电荷态离子领域，认为B因子与入射离子的势能（电荷态）无关

低速高电荷态离子与微孔箔的相互作用研究

低速高电荷态离子与纳米微孔箔相互作用的研究无论在基础研究方面还是实际应用方面都扮演着重要的角色，因此在近年来受到了广泛的关注，成为一个研究热点。 论文介绍了在兰州重离子加速器国家实验室320kV高压电子回旋共振离子源（ECRIS）上新建成的表面物理实验终端；着重叙述了在该终端上开展的高电荷态离子与绝缘体纳米微孔箔相互作用的实验工作，包括高电荷态离子穿过微孔箔后的电荷态分布、角分布以及微孔箔的导向能力；系统的研究和讨论了（1）出射离子的电荷态分布；（2）出射离子产额的角度分布，具体内容有入射倾角、入射离子的动能、电荷态以及后表面带电对角度分布的半高宽度的影响；（3）微孔箔导向能力，具体内容有表征导向能力的临界角、入射离子的动能、电荷态的变化以及后表面带电对临界角的影响；（4）总的离子产额随入射离子束流强的变化情况。 实验结果表明，微孔箔对入射的低速高电荷态离子有明显的导向作用，出射离子的角度分布为对称分布，且超过97%的出射离子保持了入射时的电荷态；入射倾角、初始动能、初始电荷态以及微孔箔后表面带电与否等对离子产额角度分布的半高宽和临界角会产生影响；总的离子产额会随入射流强的变化出现拐点。论文还利用导向效应模型对实验中出现的各种现象进行了定性的解释，并对进一步深入研究该项课题提出了初步的设想

低能高电荷态离子与氦原子碰撞中的双电子过程研究

本工作采用散射离子位置灵敏探测和反冲离子飞摘．时问符合技术，在小于一300keV的能量范围内，研究了高电荷态Xe离子（q=15，17，19，21，23）与He原子碰撞中双电子转移截面与单电子转移截而比与入射离子电荷态的关系；研究了入射离子电荷态q＝4，5，6，7的等电荷态序列Cq＋、Nq＋、Oq＋、Neq＋与He原子碰撞中，电子转移截面比与入射离子原子序数的关系。对Xeq＋＋ He碰撞体系，主要研究了靶原子完全转移两个电子（σ2）与完全转移一个电子（σl）的截面比σ2／σl与入射离子电荷态的依赖关系。对靶原子双电子过程提出一步过程假定，修正了ECB模型。通过与已有绝对截面的比较，得到了很好的符合结果。使用修正模型计算的截面比解释了本实验的截面比测量结果。对等电荷态序列Cq＋、Nq＋、Oq＋、Neq＋与He原子的碰撞，主要研究了转移电离与单俘获截面比与入射离子原子序数的依赖关系。在统计模型的理论框架下，引入势能参数。Ω研究发现，等电荷序列的转移电离与单俘获截面比与碰撞系统的。有很强的依赖关系，说明单电子俘获形成的能量沉积是引起转移电离的主要因素。本工作还研究了势能参数几对碰撞系统的转移电离与双俘获之间的相互关系的影响。结果表明，。对转移电离和双俘获在靶原子双电子过程中的比率权重起着决定性作用。

Chemical Bonding and Electronic Structure of 4d-Metal Monosulfides

Bond distances, vibrational frequencies, dissociation energies, electron affinities, ionization potentials and dipole moments of the title molecules in neutral and charged ions were studied by use of density functional method. Ground states for each molecule were assigned. The calculated bond distance decreases with the increasing of atomic number of 4d metals, reaches minimum at RhS, then increases. For cationic molecules, the calculated bond distance decreases to the minimum at MoS+, then increases. The calculated vibrational frequency decreases from YS(YS+) to PdS(PdS+) for both neutral and cationic molecules. The bond ionic character decreases from YS(YS+) to PdS(PdS+) for neutral and cationic molecules. The bonding patterns are discussed and compared with the available studies.

Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using density functional method. Ground electronic state was assigned for each molecule. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that, besides ionic component, covalent bonds are formed between the metal s, d orbitals, and the p orbital of S, Se, and Te. For neutral and cationic molecules, the covalent character increases from ScX to CrX and from FeX to CuX with an exception of decrease at MnX and ZnX, while for anionic molecules, the trend is not obvious. For both neutral and charged molecules, the sulfides have the shortest bond distance and largest vibrational frequency, while tellurides have the largest bond distance and smallest vibrational frequency. For neutral and anionic molecules, the dissociation energy of sulfides is the largest, that of tellurides is the smallest, while this only remains true for cationic molecules from ScX+ to FeX+.

Electronic structures and chemical bonding in 4d transition metal monohalides

Bond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities, and ionization potentials of NIX (XM = Y-Cd, X = F, Cl, Br, I) molecules in neutral, positively, and negatively charged ions were studied by density functional method, B3LYP. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the 4d transition metal s, d orbitals, and the p orbital of halogen. For both neutral and charged molecules, the fluorides have the shortest bond distance, iodides the longest. Although the opposite situation is observed for vibrational frequency, that is, fluorides have the largest value, iodides the smallest. For neutral and anionic species, the dissociation energy tends to decrease with the increasing atomic number from Y to Cd, suggesting the decreasing or weakening of the bond strength. For cationic species, the trend is observed from Y to Ag.

Density functional studies of diatomic LaO to LuO

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies and dipole moments of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. Ground electronic state was assigned for each molecule. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the metal s, d and f orbitals and oxygen p orbitals. Contrary to the well known lanthanide contraction, the bond distance is not regular from LaO to LuO for both neutral and charged molecules. An obvious population at 5d orbital was observed through the lanthanide series. 4f electrons also participate the chemical bonding for CeO to NdO and TbO to TmO. For EuO, GdO, YbO and LuO, 4f electrons tend to be localized. The spin multiplicity is regular for neutral and charged molecules. The spin multiplicity of the charged molecules can be obtained by -1 (or +1 for TbO+, DyO+, YbO- and YbO+) compared with the corresponding neutral molecules.

Electronic structures of 5d transition metal monoxides by density functional theory

Bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the diatomic 5d transition metal (except La) monoxides and their positively and negatively charged ions were studied by use of density functional methods B3LYP, BLYP, B3PW91, BPW91, B3P86, BP86, MPW1PW91, PBE1PBE, and SVWN. Our calculation shows that for each individual species, the calculated properties are quite sensitive to the method used. Compared with hybrid density functional method B3PW91 (B3P86), pure density functional method BPW91 (BP86) gives longer bond distance (lower vibrational frequency) from HfO to PtO for neutral species, HfO+ to IrO+ for cationic species, and HfO- to AuO- for anionic species. While for B3LYP and BLYP, the trend was observed for cationic species from HfO+ to IrO+ and anionic species from HfO- to AuO- (except TaO-), but not for neutrals. Pure density function methods BLYP, BPW91, and BP86 give larger dissociation energy compared with hybrid density functional methods B3LYP, B3PW91, and B3P86. SVWN in most cases gives the smallest bond distance, while BLYP gives the largest value. MPW1PW91 and PBE1PBE show the same performance in predicting the spectroscopic constants.

Theoretical investigation of 5D-metal monocarbide

Bond distances, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. The calculated results were compared with previous theoretical and experimental studies. Ground states for each molecule were assigned. It was found that for some molecules, low-lying state, in which the energy is much close to the ground state, was obtained. In this case, further studies both experimentally and theoretically are necessary in order to find the true global minimum.

Electronic structures of 3d-metal mononitrides

Bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the title molecules in neutral, positively, and negatively charged ions were studied by use of density functional methods B3LYP, BLYP, BHLYP, BPW91, and B3PW91. The calculated results are compared with experiments and previous theoretical studies. It was found that the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy and vibrational frequency. For neutral species, pure density functional methods BLYP and BPW91 have relatively good performance in reproducing the experimental bond distance and vibrational frequency. For cations, hybrid exchange functional methods B3LYP and B3PW91 are good in predicting the dissociation energy. For both neutral and charged species, BHLYP tends to give smaller dissociation energy.

Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using the density functional method. Ground state was assigned for each species. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides an ionic component, covalent bonds are formed between the metal s, d orbitals and the silicon 3p orbital. The covalent character increases from ScSi (YSi) to NiSi (PdSi) for 3d (4d) metal monosilicides, then decreases. For 5d metal monosilicides, the covalent character increases from LaSi to OsSi, then decreases. For the dissociation of cations, the dissociation channel depends on the magnitude of the ionization potential between metal and silicon. If the ionization potential of the metal is smaller than that of silicon, channel MSi+-> M++Si is favored. Otherwise, MSi+-> M+Si+ will be favored. A similar behavior was observed for anions, in which the dissociation channel depends on the magnitude of electron affinity.

Chemical bonding and electronic structure of 4d-metal monocarbides

Bond distances, vibrational frequencies, dissociation energies, electron affinities, ionization potentials and dipole moments of the title molecules in neutral and charged ions were studied by use of density functional method. Ground states for each molecule were assigned. For neutral and cationic molecules, the bond distance decreases from YC (YC+) to RhC (RhC+), then increases, while for anionic molecules, the bond distance decreases from YC- to RuC-, then increases. Opposite trend was observed for vibrational frequency. The bond ionic character decreases from ZrC to PdC for neutral molecules. The bonding patterns are discussed and compared with the available studies.

Surface Disorder of GaN Irradiated by Highly Charged Arq+-Ions

Surface damage of gallium nitride films irradiated by Arq+ (6 ≤ q ≤ 16) ions at room temperature is studied by the atomic force microscopy. It is found that when charge state exceeds a threshold value, significant swelling was turned into obvious erosion in the irradiated region. The surface change of the irradiated region strongly depends on the charge state and ion fluence. On the other hand, surface change is less dependent on the kinetic energy nearly in the present experimental range (120 keV≤ Ek ≤ 220 keV). For q ≤ 14, surface of the irradiated region iscovered with an amorphous layer, rough and bulgy. A step-up appears between the irradiated and un-irradiated region. Moreover, the step height and the surface roughness are functions of the ion dose and charge state...