The 5-parameter Morse potential （5-MP） of interaction between an adatom and metal surface cluster is put forward and performed on O-Pt stepped surface systems. We have primarily studied O/Pt（331）, O/Pt（221） and ...The 5-parameter Morse potential （5-MP） of interaction between an adatom and metal surface cluster is put forward and performed on O-Pt stepped surface systems. We have primarily studied O/Pt（331）, O/Pt（221） and O/Pt（553） systems and drawn some conclusions from the calculated results in good agreement with experimental and theoretical information. The O atom adsorbs stably near the step, so the step is the active place in the reaction. There are two types of atomic states, β1 and β2, in the adsorbed systems, corresponding to the three-fold states and four-fold long-bridged state behind the step respectively. Moreover, the length of （Ⅲ） terrace affects weakly the properties of all critical points in these systems.展开更多
The stereodynamic properties of the F+HO(v,j)reaction are explored by quasi-classical trajectory(QCT)calculations performed on the 1At and 3At potential energy surfaces(PESs).Based on the polarization-dependent differ...The stereodynamic properties of the F+HO(v,j)reaction are explored by quasi-classical trajectory(QCT)calculations performed on the 1At and 3At potential energy surfaces(PESs).Based on the polarization-dependent differential cross sections(PDDCSs)and the angular distributions of the product angular momentum with the reactant at different values of initial v or j,the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j.The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing,and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v.The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect.With enhancement in the initial rovibrational excitation effect,there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis,for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect.Moreover,the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.展开更多
In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-depen...In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-dependent density functional theory(TD-DFT).It was found that the binding between TPE-Ph COF and ammonia molecules occurs primarily through coordination bonds or hydrogen bonds.Specifically,the formation of coordination bonds significantly changes the intramolecular charge transfer of TPE-Ph COF,leading to fluorescence quenching.Computational analysis revealed the changes in electron and hole distributions upon the binding of ammonia to TPE-Ph COF,as well as the competition between nonradiative and radiative transitions during the photophysical processes,thereby elucidating the intrinsic mechanism of fluorescence response.展开更多
基金The project was supported by NSF of Shandong Province (Y2002B09)
文摘The 5-parameter Morse potential （5-MP） of interaction between an adatom and metal surface cluster is put forward and performed on O-Pt stepped surface systems. We have primarily studied O/Pt（331）, O/Pt（221） and O/Pt（553） systems and drawn some conclusions from the calculated results in good agreement with experimental and theoretical information. The O atom adsorbs stably near the step, so the step is the active place in the reaction. There are two types of atomic states, β1 and β2, in the adsorbed systems, corresponding to the three-fold states and four-fold long-bridged state behind the step respectively. Moreover, the length of （Ⅲ） terrace affects weakly the properties of all critical points in these systems.
基金supported by the National Natural Science Foundation of China(Grant Nos.10874096 and 20633070)the Natural Science Foundation of Qingdao University,China(Grant No.063-06300510)
文摘The stereodynamic properties of the F+HO(v,j)reaction are explored by quasi-classical trajectory(QCT)calculations performed on the 1At and 3At potential energy surfaces(PESs).Based on the polarization-dependent differential cross sections(PDDCSs)and the angular distributions of the product angular momentum with the reactant at different values of initial v or j,the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j.The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing,and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v.The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect.With enhancement in the initial rovibrational excitation effect,there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis,for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect.Moreover,the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.
文摘In this study,the interaction between TPE-Ph COF and ammonia molecules,as well as the mechanism of fluorescence detection of ammonia,were comprehensively investigated using density functional theory(DFT)and time-dependent density functional theory(TD-DFT).It was found that the binding between TPE-Ph COF and ammonia molecules occurs primarily through coordination bonds or hydrogen bonds.Specifically,the formation of coordination bonds significantly changes the intramolecular charge transfer of TPE-Ph COF,leading to fluorescence quenching.Computational analysis revealed the changes in electron and hole distributions upon the binding of ammonia to TPE-Ph COF,as well as the competition between nonradiative and radiative transitions during the photophysical processes,thereby elucidating the intrinsic mechanism of fluorescence response.
