Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transi...Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals </span><span style="font-family:Verdana;">was also of great interest. In this work</span><span style="font-family:Verdana;">,</span><span style="font-family:Verdana;"> using the DFT/B3LYP/6-31G/LanL2DZ</span><span style="font-family:Verdana;"> level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed</span><span style="font-family:Verdana;">: </span><span style="font-family:Verdana;">H</span><sub><span style="font-family:Verdana;vertical-align:sub;">2</span></sub><span style="font-family:Verdana;">@Os-GS and H2@W-GS. The binding energy of H</span><sub><span style="font-family:Verdana;vertical-align:sub;">2</span></sub><span style="font-family:Verdana;">@Os-GS was found to be greater than that of H2@W-GS.展开更多
This paper studies the molecular rotational excitation and field-free spatial alignment in a nonresonant intense laser field numerically and analytically by using the time-dependent SchrSdinger equation. The broad rot...This paper studies the molecular rotational excitation and field-free spatial alignment in a nonresonant intense laser field numerically and analytically by using the time-dependent SchrSdinger equation. The broad rotational wave packets excited by the femtosecond pulse are defined in conjugate angle space, and their coefficients are obtained by solving a set of coupled linear equations. Both single molecule orientation angles and an ensemble of O2 and CO molecule angular distributions are calculated in detail. The numerical results show that, for single molecule highest occupied molecular orbital （HOMO） symmetry σ tends to have a molecular orientation along the laser polarization direction and the permanent dipole moment diminishes the mean of the orientation angles; for an ensemble of molecules, angular distributions provide more complex and additional information at times where there are no revivals in the single molecule plot. In particular, at the revival peak instant, with the increase of temperature of the molecular ensemble, the anisotropic angular distributions with respect to the laser polarization direction of the πg orbital gradually transform to the symmetrical distributions regarding the laser polarization vector and for two HOMO configurations angular distributions of all directions are confined within a smaller angle when the temperature of the molecular ensemble is higher.展开更多
The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular s...The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular structure,or from their physicochemical parameters, andto direct synthesis of new drug and pesticide.展开更多
文摘Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals </span><span style="font-family:Verdana;">was also of great interest. In this work</span><span style="font-family:Verdana;">,</span><span style="font-family:Verdana;"> using the DFT/B3LYP/6-31G/LanL2DZ</span><span style="font-family:Verdana;"> level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed</span><span style="font-family:Verdana;">: </span><span style="font-family:Verdana;">H</span><sub><span style="font-family:Verdana;vertical-align:sub;">2</span></sub><span style="font-family:Verdana;">@Os-GS and H2@W-GS. The binding energy of H</span><sub><span style="font-family:Verdana;vertical-align:sub;">2</span></sub><span style="font-family:Verdana;">@Os-GS was found to be greater than that of H2@W-GS.
基金supported by the Program of Excellent Team in Harbin Institute of Technologythe Program for New Century Excellent Talents in University (NCET)National Natural Science Foundation of China (Grant Nos 10774033,60878018 and 10674036)
文摘This paper studies the molecular rotational excitation and field-free spatial alignment in a nonresonant intense laser field numerically and analytically by using the time-dependent SchrSdinger equation. The broad rotational wave packets excited by the femtosecond pulse are defined in conjugate angle space, and their coefficients are obtained by solving a set of coupled linear equations. Both single molecule orientation angles and an ensemble of O2 and CO molecule angular distributions are calculated in detail. The numerical results show that, for single molecule highest occupied molecular orbital （HOMO） symmetry σ tends to have a molecular orientation along the laser polarization direction and the permanent dipole moment diminishes the mean of the orientation angles; for an ensemble of molecules, angular distributions provide more complex and additional information at times where there are no revivals in the single molecule plot. In particular, at the revival peak instant, with the increase of temperature of the molecular ensemble, the anisotropic angular distributions with respect to the laser polarization direction of the πg orbital gradually transform to the symmetrical distributions regarding the laser polarization vector and for two HOMO configurations angular distributions of all directions are confined within a smaller angle when the temperature of the molecular ensemble is higher.
基金Project supported by the National Natural Science Foundation of China.
文摘The use of quantitative structure-activity relationships (QSARs) started with the research into drugs and pesticides. It can be applied to predicting biological activity of new organic compounds from their molecular structure,or from their physicochemical parameters, andto direct synthesis of new drug and pesticide.
