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应用量子化学计算研究As_(4)S_(4)与H^(+)、OH^(-)相互作用的复合物
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作者 王楚茵 陈杨 +4 位作者 王泓力 赵希彤 张谦 金宏威 关君 《中南药学》 CAS 2024年第5期1109-1118,共10页
目的 应用量子化学计算方法研究As_(4)S_(4)与H^(+)、OH^(-)相互作用的复合物,探讨雄黄在酸性、碱性介质中可能存在的砷形态。方法 首先采用GaussianView软件设计As_(4)S_(4)异构体与H^(+)、OH^(-)相互作用形成的复合物;接着采用Gaussia... 目的 应用量子化学计算方法研究As_(4)S_(4)与H^(+)、OH^(-)相互作用的复合物,探讨雄黄在酸性、碱性介质中可能存在的砷形态。方法 首先采用GaussianView软件设计As_(4)S_(4)异构体与H^(+)、OH^(-)相互作用形成的复合物;接着采用Gaussian 09软件,在HF/STO-3G、B3LYP/6-31G^(*)、B3LYP/6-311+G^(*)理论水平下,对可能形成的[As_(4)S_(4)-H]^(+)复合物进行几何优化和热力学计算;对可能形成的[As_(4)S_(4)-OH]^(-)复合物,则在HF/STO-3G、B3LYP/6-31+G^(*)、B3LYP/6-311+G^(*)理论水平上进行几何优化和热力学计算。然后分别在B3LYP/6-31G^(*)和B3LYP/6-31+G^(*)水平下对[As_(4)S_(4)-H]^(+)和[As_(4)S_(4)-OH]^(-)复合物进行自然键轨道分析。结果 雄黄的两种稳定的As_(4)S_(4)异构体与H^(+)、OH^(-)均可以形成1∶1比例的复合物,所形成的21种复合物均具有热力学稳定性。前线轨道能级和键级分析表明,[As_(4)S_(4)-H]+和[As_(4)S_(4)-OH]^(-)复合物的热力学稳定性较差。结论 雄黄在酸性介质和碱性介质中所形成的复合物可以作为短寿命的分子离子存在,这些分子离子可能是雄黄在酸性、碱性介质中的活性中间体。 展开更多
关键词 as_(4)S_(4) 复合物 砷形态 量子化学计算
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雄黄毒性研究进展
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作者 窦小转 《中兽医医药杂志》 CAS 2024年第2期38-41,共4页
雄黄具有解毒杀虫、燥湿祛痰、截疟的功效,适用于多种病症,临床主要用于治疗痈肿疔疮、蛇虫咬伤、虫积腹痛、惊痫及疟疾等。现代研究表明雄黄对血液系统疾病、恶性淋巴系统疾病以及实体瘤等具有良好的治疗作用,尤其对白血病的疗效颇为... 雄黄具有解毒杀虫、燥湿祛痰、截疟的功效,适用于多种病症,临床主要用于治疗痈肿疔疮、蛇虫咬伤、虫积腹痛、惊痫及疟疾等。现代研究表明雄黄对血液系统疾病、恶性淋巴系统疾病以及实体瘤等具有良好的治疗作用,尤其对白血病的疗效颇为显著。雄黄作为一种有毒的含砷矿物药,若使用不当,其毒性也不容忽视。雄黄发挥治疗作用或毒性作用的成分为可溶性砷,包括无机砷和有机砷。雄黄具有中枢神经系统毒性、肝脏毒性及遗传毒性作用,合理配伍可以降低雄黄的毒性。炮制对雄黄的毒性有影响,水飞法炮制的雄黄毒性更低,目前也有研究者采用微生物转化、纳米技术等新技术对雄黄毒性进行研究。本文通过对雄黄毒性进行综述,以期为雄黄的安全合理用药提供理论依据。 展开更多
关键词 雄黄 毒性 as_(4)S_(4) as_(2)O_(3)
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Surface morphology and electronic structure in stoichiometric superconductor CaKFe_(4)As_(4) robed by scanning tunneling microscopy/spectroscopy 被引量:5
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作者 Xiaodong Yu Zhongxu Wei +9 位作者 Zhanyi Zhao Tao Xie Chang Liu Ge He Qihong Chen Lei Shan Huiqian Luo Qing Huan Jie Yuan Kui Jin 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS CSCD 2021年第12期144-150,共7页
CaKFe_(4)As_(4) is a new-type superconductor with a relatively high transition temperature of 35 K among stoichiometric iron-based superconductors. Based on scanning tunneling microscopy/spectroscopy, the surface morp... CaKFe_(4)As_(4) is a new-type superconductor with a relatively high transition temperature of 35 K among stoichiometric iron-based superconductors. Based on scanning tunneling microscopy/spectroscopy, the surface morphology and electronic structure of CaKFe_(4)As_(4) single crystal were systematically investigated. The cleaved CaKFe_(4)As_(4) showed various morphologies, such as atomically resolved 1×1, 1×2, and √2×√2 lattices. By analyzing the geometrical correlations of these morphologies, the 1×1 and 1×2 lattices were identified as the original and reconstructed As layers, respectively, whereas the √2×√2 lattice was distinguished as the reconstructed alkaline-earth-metal or alkali-metal layer. The superconducting energy gap of 7.3 me V and bosonic mode of 12.7 me V were resolved in the scanning tunneling spectra. In addition, the superconducting energy gaps measured on different terminations were identical and consistent with the values obtained by bulk-sensitive techniques, indicating that the electronic structures of CaKFe_(4)As_(4) were insensitive to the surface reconstructions. Our study clarifies the relationships between complex surface reconstructions and surface terminations and preliminarily presents that there is no obvious effect of surface reconstructions on electronic states. 展开更多
关键词 cakfe_(4)as_(4) scanning tunneling microscopy surface reconstructions SUPERCONDUCTIVITY
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The As-surface of an iron-based superconductor CaKFe_(4)As_(4) 被引量:1
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作者 Lu Cao Yang Song +14 位作者 Ya-Bin Liu Qi Zheng Guangyuan Han Wenyao Liu Meng Li Hui Chen Yuqing Xing Guang-Han Cao Hong Ding Xiao Lin Shixuan Du Yu-Yang Zhang Geng Li Ziqiang Wang Hong-Jun Gao 《Nano Research》 SCIE EI CSCD 2021年第11期3921-3925,共5页
As a new type of iron-based superconductor, CaKFe_(4)As_(4) has recently been demonstrated to be a promising platform for observing Majorana zero modes (MZMs). The surface of CaKFe_(4)As_(4) plays an important role in... As a new type of iron-based superconductor, CaKFe_(4)As_(4) has recently been demonstrated to be a promising platform for observing Majorana zero modes (MZMs). The surface of CaKFe_(4)As_(4) plays an important role in realizing the MZM since it hosts superconducting topological surface states. However, due to the complicated crystal structure, the terminal surface of CaKFe_(4)As_(4) has not been determined yet. Here, by using scanning tunneling microscopy/spectroscopy (STM/S), we find that there are two types of surface structure in CaKFe_(4)As_(4). Bias-dependent atomic resolution images show an evolvement from 2–√×2–√ superstructure with respect to the As lattice into 1 × 1 when the tip is brought close to the surface, revealing the sublattice of missing As atoms. Together with the first-principles calculations, we show that the surface As layer has a buckled structure. Our findings provide insight to future surface study of CaKFe_(4)As_(4) as well as other iron-pnictide superconductors. 展开更多
关键词 cakfe_(4)as_(4) scanning tunneling microscopy atomic resolution density functional theory
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锡砷化合物真空热分解的从头算分子动力学模拟 被引量:1
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作者 舒凯 卢勇 +6 位作者 陈秀敏 王家驹 李慧 段少飞 杨斌 刘大春 戴永年 《真空科学与技术学报》 EI CAS CSCD 北大核心 2016年第2期159-167,共9页
为研究锡砷化合物真空下热分解的机理,对Sn_4As_3和SnAs化合物进行真空条件下热分解的热力学计算,得到它们30 Pa的条件下开始发生反应的温度。采用基于密度泛函理论的平面波赝势法计算得到Sn_4As_3和SnAs的稳定结构,在此基础上用从头算... 为研究锡砷化合物真空下热分解的机理,对Sn_4As_3和SnAs化合物进行真空条件下热分解的热力学计算,得到它们30 Pa的条件下开始发生反应的温度。采用基于密度泛函理论的平面波赝势法计算得到Sn_4As_3和SnAs的稳定结构,在此基础上用从头算分子动力学的方法模拟了它们在1463 K,30 Pa和1373 K,30 Pa条件下的热分解过程,并计算了Sn_4As_3和SnAs(100)面的热分解。过程计算结果表明,在模拟条件下超胞内砷的脱除可能分步进行,并且更倾向于以As_2的形式分解。表面的Sn-As键比晶胞内部更加容易分离。 展开更多
关键词 从头算分子动力学 Sn_4as_3和Snas化合物 晶体结构 热分解 砷分子
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