To investigate the isotopic effects and their influence on the stereodynamical properties of the N(^(4)S)+H_(2) reaction system,quasi−classical trajectory(QCT)calculations are carried out on the 4A"double many−bo...To investigate the isotopic effects and their influence on the stereodynamical properties of the N(^(4)S)+H_(2) reaction system,quasi−classical trajectory(QCT)calculations are carried out on the 4A"double many−body expansion(DMBE)potential energy surface(PES)[Phys.Chem.Chem.Phys.7(2005)2867]at a collision energy of 40 kcal/mol.The generalized polarization-dependent differential cross sections(PDDCSs)and the three angular distributions of P(θr),P(φr)and P(θr,φr)are presented and discussed for the title reaction and its isotope variants.It is revealed that both intermolecular and intramolecular isotope effects can exert a substantial influence on the product polarizations.展开更多
Titanium dioxide(TiO_(2))nanotubes have been widely investigated for their potential applications in solar cells,hydrogen production,and catalysis.We study three types of TiO_(2)nanotubes constructed from anatase TiO_...Titanium dioxide(TiO_(2))nanotubes have been widely investigated for their potential applications in solar cells,hydrogen production,and catalysis.We study three types of TiO_(2)nanotubes constructed from anatase TiO_(2)monolayers with density functional-based tight binding methods employing the DFTB+code.The dependences of the strain energies,structural and electronic properties on the radii of the tubes are investigated in the 3–10Arange.In addition,the present calculations indicate that the electronic band gap of all types of TiO_(2)nanotubes is proportional to their diameters.Chiral(n,m)tubes have smaller band gaps than(n,0)and(m,0)tubes,which can be prepared for absorbing the visible spectrum of solar energy.展开更多
基金by the National Natural Science Foundation of China under Grant No 10874096the Research Fund of Qingdao University under Grant Nos 063-06300510 and 20773071.
文摘To investigate the isotopic effects and their influence on the stereodynamical properties of the N(^(4)S)+H_(2) reaction system,quasi−classical trajectory(QCT)calculations are carried out on the 4A"double many−body expansion(DMBE)potential energy surface(PES)[Phys.Chem.Chem.Phys.7(2005)2867]at a collision energy of 40 kcal/mol.The generalized polarization-dependent differential cross sections(PDDCSs)and the three angular distributions of P(θr),P(φr)and P(θr,φr)are presented and discussed for the title reaction and its isotope variants.It is revealed that both intermolecular and intramolecular isotope effects can exert a substantial influence on the product polarizations.
文摘Titanium dioxide(TiO_(2))nanotubes have been widely investigated for their potential applications in solar cells,hydrogen production,and catalysis.We study three types of TiO_(2)nanotubes constructed from anatase TiO_(2)monolayers with density functional-based tight binding methods employing the DFTB+code.The dependences of the strain energies,structural and electronic properties on the radii of the tubes are investigated in the 3–10Arange.In addition,the present calculations indicate that the electronic band gap of all types of TiO_(2)nanotubes is proportional to their diameters.Chiral(n,m)tubes have smaller band gaps than(n,0)and(m,0)tubes,which can be prepared for absorbing the visible spectrum of solar energy.
