Atomic charge distribution in 4-isopropylphenol molecule derived from atomic polar tensors

On the basis of the calculated atomic polar tensors the generalized atomic polar tensor charges have been calculated for 4-isopropylphenol (4-IP) and related compounds: benzene, quinone, phenol and p-nitroaniline (p-NA). The second order Möller–Plesset perturbation method and Huzinaga–Dunning's double valence ζ basis set supplemented by d polarisation function on heavy atoms and p on hydrogen atoms (D95V^**) have been used. Analysis of the atomic charges has been done. It is found that the phenyl rings of the 4-IP and p-NA molecules have an intermediate structure between the aromatic ring and the quinoid one.     

原子发射光谱法测定镁砂中的硅和铁

镁砂是生产烧结焊剂的重要原料。本文采用原子发射光谱分析法，通过加入合金的缓冲剂，并选择合理的内标，成功地对镁砂中的硅和铁进行了测定。     

Atomic, molecular and cluster dynamics on flat and stepped surfaces

Surface diffusion is responsible for transport of atoms at the surface. It is therefore essential for understanding many surface phenomena where transport of atoms and molecules are involved. Using the field ion microscope and scanning tunneling microscope, we have directly observed many elementary surface atomic and molecular processes at terraces and steps and have measured the activation barrier heights of these processes, and have also studied their atomic mechanisms in detail. For Si(111) surface, transport of atoms above 450°C appears to be achieved by magic clusters of about 10–15 atoms in size, and their diffusion behavior is very different from those of individual atoms and molecules. We discuss how atom dynamics affects the growth behavior, island shape transitions, and growth modes in the growth of crystals and epitaxial films.     

原子吸收光谱法测定强力枇杷露中微量镁和镉

原子吸收光谱法测定7个不同厂家所生产的强力枇杷露中镁和镉元素含量。结果表明,样品溶液吸光度与浓度之间存在线性关系,其相关系数均在0.9991—0.9998之间,精密度在5%左右,且在2h以内保持较好的稳定性,加样回收率在95.5%—104.2%之间。采用以上方法检测强力枇杷露中镁和镉元素的含量,方法灵敏,准确,可靠。     

Comparison between ordinary least squares regression and weighted least squares regression in the calibration of metals present in human milk determined by ICP-OES

In this study we compared the use of ordinary least squares and weighted least squares in the calibration of the method for analyzing essential and toxic metals present in human milk by ICP-OES, in order to avoid systematic errors in the measurements used. Human milk samples were provided by maternity clinic Odete Valadares and digested by means of a high-performance microwave (MW) oven. Evaluation of plasma short and long-term stability was made using a solution of digested milk (1:50) with 2.0 mg L⁻¹ Mg in HNO₃ 2% (v/v). The detection power resulted to be at or below the μg L⁻¹ level, whilst the precision expressed as relative standard deviation R.S.D. was almost always equal to or better than 3.3%. Certified reference material Infant Formula (NIST SRM 1846) was used to assess the accuracy of the proposed method, which proved to be accurate and precise. Recovery rates were in the range of 83-117%. Aqueous calibration was carried out for each element under study.     

A 500-Channel Silicon-Target Vidicon Tube as a Photodetector for Atomic Absorption Spectrometry

The suitability of a vidicon TV tube as a detector for atomic absorption spectrometry (AA) was investigated. The spectral response was seen to be adequate throughout the range 217.0-313.8 nm. The instrument was then used as a detector in determining several elements by flame AA, and the results compared favorably with those obtained by a conventional detection system. The system should thus be feasible for simultaneous multielement analysis.     

冷原子吸收法测定中成药及生物样品中汞

本文采用冷原子吸收法测定中成药安宫牛黄丸及投药后小老鼠各器官中的汞，测定了动物用药后汞在其体内各器官中的残留量。本法简便、快速、重现性好，、准确度高，相对标准偏 ０．２９％，在０－７０μｇ／Ｌ的范围内呈线性关系。     

True atomic resolution imaging of surface structure and surface charge on the GaAs(110)

We demonstrated a novel method to detect the van der Waals and the electrostatic force interactions simultaneously on an atomic scale, which is based on frequency modulation detection method. For the first time, the surface structure and the surface charge at atomic-scale point defects on the GaAs(110) surface have been simultaneously resolved with true atomic resolution under ultra-high vacuum condition. From the bias voltage dependence of the image contrast, we can verify that the sign of the atomically resolved surface charge at the point defect was positive.     

石墨炔原子催化剂的崭新道路:基于自验证机器学习方法的筛选策略

近年来, 原子催化剂(ACs)引起了广泛的研究关注. 目前该领域的长足发展受限于贵金属的使用和单原子催化剂(SACs)的性能有限. 本文总结了利用密度泛函理论(DFT)和机器学习(ML)方法筛选高效的基于石墨炔(GDY)的原子催化剂的工作. 研究表明, Pd, Co, Pt和Hg可以形成稳定的零价过渡金属-石墨炔组合(TM-GDY), 而镧系-过渡金属的双原子催化剂(Ln-TM DAC)组合通过f-d轨道耦合作用可以获得有效的催化性能提升. 进一步分析表明, 主族元素与过渡金属和镧系金属的结合可以通过p轨道耦合保持高电活性, 从而构成高度稳定的GDY-DAC系统, 机器学习算法也揭示了s,p轨道的作用. 此外, 理论算法技术在筛选催化水分解析氢反应(HER)的高效组合上也表现出了优越性, 创新性地预测了石墨炔-原子催化剂在实际催化反应中的潜能. 本综合评述可为未来设计新型原子催化剂提供新的思路与策略.     

环境领域铊元素的分析技术研究进展EI北大核心CSCD

铊是一种剧毒的蓄积性重金属元素。伴随着含铊矿物资源的开发利用,铊向环境中的迁移已不容忽视,环境铊污染事件时有发生。铊的分析技术对铊污染的防治具有重要意义。环境领域铊的分析技术近年来也有了新的发展。重点对环境水体、土壤、大气中铊元素分析技术的近期发展进行了综述。在电感耦合等离子体-质谱(ICP-MS)、石墨炉原子吸收光谱(GF-AAS)法为主流分析手段的同时,随着铊新型富集技术的应用以及仪器性能的提升,环境铊分析技术呈现出高灵敏、高稳定性的趋势。针对环境领域铊元素分析技术的发展,提出环境样品铊的化学及赋存形态分析、铊的在线监测、与铊高效富集技术的联用以及环境固体废物中铊的分析是其重要的发展方向。