采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密...采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 e V,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料.展开更多
The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coh...The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coherent feature. Its orientation relationship is (020)γ／／(220)TiC, [001]γ||[001]TiC. During the aging at 1473 K, the TiC/γ interface may dissolve in matrix and lamellar M23C6 compound may precipitate from γ-matrix.展开更多
The effect of density and surface roughness on the optical properties of silicon carbide optical components is investigated. The density is the major factor of the total reflectance while the surface roughness is the ...The effect of density and surface roughness on the optical properties of silicon carbide optical components is investigated. The density is the major factor of the total reflectance while the surface roughness is the major factor of the diffuse reflectance. The specular reflectance of silicon carbide optical components can be improved by increasing the density and decreasing the surface roughness, in the form of reducing bulk absorption and surface-related scattering, respectively. The contribution of the surface roughness to the specular reflectance is much greater than that of the density. When the rms surface roughness decreases to 2.228nm, the specular reflectance decreases to less than 0. 7% accordingly.展开更多
The surface dynamics of supercooled liquid-glycerol is studied by scanning the thickness of the glycerol film with single photon detection. Measurements are performed at room temperature well above the glyeerol＇s gla...The surface dynamics of supercooled liquid-glycerol is studied by scanning the thickness of the glycerol film with single photon detection. Measurements are performed at room temperature well above the glyeerol＇s glass transition temperature. It is shown that the surface dynamics of the glycerol film is very sensitive to the temperature. The linear relationship between the thickness of the film and the viscosity predicted by the Vogel Pulcher-Tammann Hesse （VFTH） law is also presented experimentally.展开更多
基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳...基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳定模型.对ITO和Y/ITO表面吸附气体分子(NO和CO)模型的吸附性能进行了第一性原理计算.根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知,单原子钇负载提高了ITO表面的稳定性和吸附性能.根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知,NO和CO气体分子吸附均为自发行为,过程放热.且NO气体分子更容易吸附在Y/ITO表面,即Y/ITO对NO气体分子更敏感.展开更多
文摘采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 e V,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料.
文摘The morphology. orientation relationship and stability of TiC/γ interface in Fe-Cr-Ni base composite synthesized with a liquid state in-situ process have been studied. The TiC/γ interface in as-cast sample is of coherent feature. Its orientation relationship is (020)γ／／(220)TiC, [001]γ||[001]TiC. During the aging at 1473 K, the TiC/γ interface may dissolve in matrix and lamellar M23C6 compound may precipitate from γ-matrix.
文摘The effect of density and surface roughness on the optical properties of silicon carbide optical components is investigated. The density is the major factor of the total reflectance while the surface roughness is the major factor of the diffuse reflectance. The specular reflectance of silicon carbide optical components can be improved by increasing the density and decreasing the surface roughness, in the form of reducing bulk absorption and surface-related scattering, respectively. The contribution of the surface roughness to the specular reflectance is much greater than that of the density. When the rms surface roughness decreases to 2.228nm, the specular reflectance decreases to less than 0. 7% accordingly.
基金supported by the Natural Science Foundation of China (Grant No 10674086)973 Program of China (Grant Nos 2006CB921603,2006CB921102 and 2008CB317103)+4 种基金863 Program of China (Grant No 2009AA01Z319)NCET-06-0259the Shanxi Provincial Foundation for Leaders of Disciplines in Sciencethe Natural Science Foundation of Shanxi province,China (Grant No 2007011006)Shanxi Province Foundation for Returned scholars of China
文摘The surface dynamics of supercooled liquid-glycerol is studied by scanning the thickness of the glycerol film with single photon detection. Measurements are performed at room temperature well above the glyeerol＇s glass transition temperature. It is shown that the surface dynamics of the glycerol film is very sensitive to the temperature. The linear relationship between the thickness of the film and the viscosity predicted by the Vogel Pulcher-Tammann Hesse （VFTH） law is also presented experimentally.
文摘基于密度泛函理论,对氧化铟锡(Indium Tin Oxide,ITO)表面负载单原子Y模型的表面性能进行了第一性原理计算.根据表面能计算结果可知,单原子Y最稳定负载位置为空位(H),即确定了ITO负载单原子钇(Single-atom Y supported on ITO,Y/ITO)稳定模型.对ITO和Y/ITO表面吸附气体分子(NO和CO)模型的吸附性能进行了第一性原理计算.根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知,单原子钇负载提高了ITO表面的稳定性和吸附性能.根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知,NO和CO气体分子吸附均为自发行为,过程放热.且NO气体分子更容易吸附在Y/ITO表面,即Y/ITO对NO气体分子更敏感.
