We present a local density functional calculation of the effect of an external electric field on the work function change of Pd and Ag adsorption on an Al(001)surface.The adsorption of K has also been considered for c...We present a local density functional calculation of the effect of an external electric field on the work function change of Pd and Ag adsorption on an Al(001)surface.The adsorption of K has also been considered for comparison.We found that the work functions for all the systems increased linearly when the strength of external electric field was increased.Since the polarized electrons at the interstitial regions between the adsorbate and substrate for Pd/Al(001)and Ag/Al(001)react to the external electric field differently,the subtle differences between Pd/Al(001)and Ag/Al(001)bondings has been characterized through the comparison of slopes of the work function change versus electric field.展开更多
O-Ethyl S-hydrogen isoquinolin-l-ylcarbonothioimidate was synthesized and its structure was characterized by IR, MS, ^1H NMR, elemental analysis and single-crystal X-ray diffraction. The crystal belongs to monoclinic,...O-Ethyl S-hydrogen isoquinolin-l-ylcarbonothioimidate was synthesized and its structure was characterized by IR, MS, ^1H NMR, elemental analysis and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 10.9471（19）, b = 9.3968（17）, c = 10.6125（19） A, β = 100.761 （3）°, V = 1072.5（3） A^3, Z = 4, Dc = 1.439 g/cm^3, F（000） = 488 and μ = 0.279 mm^-1. A total of 7763 reflections were collected, of which 2090 were unique. The structure was refined to the final R = 0.0322 and wR = 0.0882 for 2016 observed reflections with Ⅰ 〉 2σ（Ⅰ）. The crystal structure shows that there are intramolecular N-H…S hydrogen bonds and π-π stacking interactions between adjacent molecules.展开更多
Hundreds of C60 derivatives stand out as electrontransporting materials(ETMs), for example, in perovskite solar cells(PSCs), due to their properties on electron extraction or defect passivation. However, it still lack...Hundreds of C60 derivatives stand out as electrontransporting materials(ETMs), for example, in perovskite solar cells(PSCs), due to their properties on electron extraction or defect passivation. However, it still lacks of guidelines to update C60-based ETMs with excellent photoelectric properties. In this work, crystallographic data of eight C60-based ETMs, including pristine C60 and the well-known PCBM as well as six newly synthesized fullerenes, are analyzed to establish the connections between derivatized structures and photoelectric properties for the typical carbon cluster of C60. In terms of packing centroid-centroid distance between neighboring carbon cages, the crystallographic data are useful for probing photoelectric properties, such as electrochemical properties, electron mobility and photovoltaic performances, and therefore facilitate to design novel C60-based ETMs for PSCs with high performances.展开更多
基金Supported in part by a Visiting Scholar Funding of State Key Laboratory for Physical Chemistry of Solid Surfaces,Xiamen University.
文摘We present a local density functional calculation of the effect of an external electric field on the work function change of Pd and Ag adsorption on an Al(001)surface.The adsorption of K has also been considered for comparison.We found that the work functions for all the systems increased linearly when the strength of external electric field was increased.Since the polarized electrons at the interstitial regions between the adsorbate and substrate for Pd/Al(001)and Ag/Al(001)react to the external electric field differently,the subtle differences between Pd/Al(001)and Ag/Al(001)bondings has been characterized through the comparison of slopes of the work function change versus electric field.
基金This work was supported by the Fund of Longyan College (No. Z03103)
文摘O-Ethyl S-hydrogen isoquinolin-l-ylcarbonothioimidate was synthesized and its structure was characterized by IR, MS, ^1H NMR, elemental analysis and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 10.9471（19）, b = 9.3968（17）, c = 10.6125（19） A, β = 100.761 （3）°, V = 1072.5（3） A^3, Z = 4, Dc = 1.439 g/cm^3, F（000） = 488 and μ = 0.279 mm^-1. A total of 7763 reflections were collected, of which 2090 were unique. The structure was refined to the final R = 0.0322 and wR = 0.0882 for 2016 observed reflections with Ⅰ 〉 2σ（Ⅰ）. The crystal structure shows that there are intramolecular N-H…S hydrogen bonds and π-π stacking interactions between adjacent molecules.
基金This work was supported by the National Nature Science Foundation of China (Nos.92061122,92061204,21721001)the China Postdoctoral Science Foundation(No.2020M680197)the Natural Science Foundation of Guangxi Province of China(No.2020GXNSFBA159037).
文摘Hundreds of C60 derivatives stand out as electrontransporting materials(ETMs), for example, in perovskite solar cells(PSCs), due to their properties on electron extraction or defect passivation. However, it still lacks of guidelines to update C60-based ETMs with excellent photoelectric properties. In this work, crystallographic data of eight C60-based ETMs, including pristine C60 and the well-known PCBM as well as six newly synthesized fullerenes, are analyzed to establish the connections between derivatized structures and photoelectric properties for the typical carbon cluster of C60. In terms of packing centroid-centroid distance between neighboring carbon cages, the crystallographic data are useful for probing photoelectric properties, such as electrochemical properties, electron mobility and photovoltaic performances, and therefore facilitate to design novel C60-based ETMs for PSCs with high performances.
