排序方式: 共有65条查询结果,搜索用时 15 毫秒
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运用密度泛函理论结合非平衡格林函数的方法对MgB2直线原子链与两半无限Au(100)电极构成纳米结点的电子输运特性进行了第一性原理计算.在模拟Au-MgB2-Au纳米结点的拉伸过程中,计算了结点在不同距离下的结合能与电导.结果发现结点的Au-B键长为1.90A,B-Mg键长为2.22A时,结合能最大,结构最稳定,此时结点平衡电导为0.51G0(G0=2e^0/h).通过计算投影态密度发现电子通过结点时主要是通过B、Mg原子的px和py电子轨道形成的π键进行传输的.在-1.5~1.5V的电压范围内,结点的电流-电压近似为线性关系,表现出类似金属的导电性质,而当正负电压高于15V时,电流对称性逐渐减小,即存在负微分电阻效应,从不同电压下透射谱的变化对负微分电阻现象进行了分析与讨论. 相似文献
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高效液相色谱-串联质谱法测定泡沫灭火材料及其他材料中的全氟辛烷磺酸及其盐 总被引:1,自引:0,他引:1
建立了一种高效液相色谱-串联质谱(HPLC-MS/MS)测定泡沫灭火材料、洗涤剂以及织物整理剂中全氟辛烷磺酸及其盐(PFOS)的方法。对应产品中的PFOS用水超声提取后,经固相萃取柱淋洗萃取,萃取液以乙腈-10 mmol/L乙酸铵溶液(80:20, v/v)为流动相进行HPLC分离,在负离子模式和多级反应监测(MRM)方式下进行测定。用两个子离子的相对丰度定性,外标法定量。PFOS的测定在0.002~0.1 mg/L范围内线性关系良好(r2=0.998);泡沫灭火材料、洗涤剂以及织物整理剂中PFOS的加标回收率分别为93.4%~103%, 93.2%~102%和91.8%~102%,精密度(以相对标准偏差(RSD)计)分别为0.48%~3.52%, 0.78%~1.79%和0.47%~3.47%;方法的检出限均为2 mg/kg(0.0002%)(信噪比(S/N)≥10),满足欧盟法规对泡沫灭火材料、洗涤剂以及织物整理剂中PFOS的限量检测要求。该方法准确度和灵敏度高,前处理简单,可用于泡沫灭火材料、洗涤剂以及织物整理剂中PFOS的检测。 相似文献
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化妆品中双香豆素和环香豆素的高效液相色谱二极管阵列检测器测定 总被引:1,自引:0,他引:1
建立了用高效液相色谱(HPLC)/二极管阵列检测器(DAD)测定化妆品中两种香豆素物质--双香豆素和环香豆素的方法.样品用乙腈-氢氧化钠溶液(0.1 mol/L)(体积比9:1)的提取溶液超声提取,高效液相色谱DAD扫描检测,并在306 nm波长进行分析.用保留时间结合二种香豆素的紫外光谱定性,外标法定量,并且采用液质联用(LC-MS/MS)确证.双香豆素的回收率为96%~105%,精密度RSD为0.51%~2.08%,定量下限为1 ng;环香豆素的回收率为88%~104%,精密度RSD为0.51%~3.36%,定量下限为1 ng. 相似文献
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采用固相合成法制备了Nd:Y3Al5O12(Nd:YAG)透明激光陶瓷.用V型棱镜法测量了Nd:YAG陶瓷的折射率.用干涉仪测量了陶瓷的光学均匀性.测试了Nd:YAG透明陶瓷的透过光谱、吸收光谱和荧光光谱,在1064 nm的直线透过率达到80%以上,并计算其吸收系数、吸收截面和发射截面.根据Judd-Ofelt理论,拟合出晶体场强度参数Ωt(t=2, 4, 6)为:Ω2=0.32×10-20 cm2, Ω4=2.72×10-20 cm2, Ω6=5.39×10-20 cm2.荧光辐射寿命τrad为248.61 μs,计算的荧光分支比β为:β1=34.613%, β2=52.814%, β3=10.697%, β4=0.621%.并将Nd:YAG陶瓷的吸收光谱、荧光光谱与Nd:YAG单晶进行了对比. 相似文献
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小碳团簇结构的从头算分子动力学模拟 总被引:5,自引:0,他引:5
引入第一原理密度泛函理论, 即赝势密度泛函在实空间的有限差分方法和朗之万分子动力学退火技术, 对碳团簇Cn(n=2-8)的基态结构进行了理论计算, 所得结果与其他作者的计算结果及实验数据吻合较好. 相似文献
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<正>YAG:Ce crystal with a diameter of 110 mm is successfully grown by the temperature gradient technique (TGT).The effects of annealing on the luminescence efficiency of YAG:Ce crystal are investigated,and the optimal annealing temperature and atmosphere are obtained.The mechanism of variation behavior of the luminescence efficiency of YAG:Ce under different annealing conditions is discussed and some details on the luminescence associated with color centers are analyzed. 相似文献
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<正>We report the luminescence properties and decay profiles of Ce:YAlO_3,Mn:YAlO_3,and Ce,Mn:YAlO_3 crystals grown by Czochralski method.The spectroscopic properties show that both Mn~(2+) ions and Mn~(4+) ions exist in Mn:YAlO_3 and Ce,Mn:YAlO_3 crystals.The Mn~(2+) ions have a broad emission band of 60 nm in Mn-doped YAlO_3 crystal at 530 nm.The luminescence spectra also indicate that there is significant energy transfer between Ce~(3+) and Mn~(4+) in Ce,Mn:YAlO_3 crystal.Because of the energy transfer,the first decay component in Ce,Mn:YAlO_3 decreases from 24.5 to 10.8 ns,which is much faster than that of Ce:YAlO_3. 相似文献
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Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations 下载免费PDF全文
The pressure induced phase transitions of RuB2 from the OsB2-type structure to the ReB2-type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient ap- proximation for exchange and correlation. It is found that the phase transition occurs at 18.6 GPa. We predict the phase transition from the OsB2-type RuB2 to the ReB2-type RuB2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB2-type RuB2 and ReB2-type RuB2 are also investigated. 相似文献