Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some m...Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.展开更多
This minireview summarizes our recent findings on the photoactivity of S-doped nanoporous carbons. The materials were either synthesized from the sulfur-containing polymers or obtained by heat treatment of commercial ...This minireview summarizes our recent findings on the photoactivity of S-doped nanoporous carbons. The materials were either synthesized from the sulfur-containing polymers or obtained by heat treatment of commercial carbon with hydrogen sulfide. Their surface was extensively charac terized from the points of view of its surface chemistry, porosity, morphology, and electronic properties. The carbons showed enhanced activity towards oxidation of arsine and removal of diben-zothiophenes from model diesel fuel. The latter were oxidized to various oxygen containing intermediates and the cleavage of C–C bonds in aromatic ring was detected when carbon with adsorbed species was exposed to UV or visible light. Irradiation resulted in generation of photocurrent in a broad range of wavelength. The presence of sulfur led to the reduction of oxygen and contributed to an increased capacitive performance. We link these effects to the presence of reduced sulfur in the small pores which enhances the dispersive interactions via inducing a positive charge to carbon atoms, to sulfur in oxygenated forms which contribute to Faradaic reactions and increase the polar interactions, and to the hydrophobicity of a surface in small pores where oxygen can be reduced by excited electrons from chromophoric-like sulfur containing groups.展开更多
We discuss the generation of certain kinds of multi-component entangled states for three-level atomic system with hyperfine structure. The method proposed here is based on the interactions of dispersive cavity with on...We discuss the generation of certain kinds of multi-component entangled states for three-level atomic system with hyperfine structure. The method proposed here is based on the interactions of dispersive cavity with only one atom driven by a strong classical field. It is shown that, with a judicious choice of the cavity detuning and applied coherent field detuning, the atom can interact dispersively with the quantized field but the classical driving field gives rise to the creation or destruction of photons conditional on the state of the system. In comparison with previous schemes,our method is likely to be extremely easy to realize in展开更多
基金Acknowledgments： This work was supported by the National Natural Science Foundation of China （No.91027044） and the Ministry of Science and Technology （No.2011CB808505）.
文摘Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.
文摘This minireview summarizes our recent findings on the photoactivity of S-doped nanoporous carbons. The materials were either synthesized from the sulfur-containing polymers or obtained by heat treatment of commercial carbon with hydrogen sulfide. Their surface was extensively charac terized from the points of view of its surface chemistry, porosity, morphology, and electronic properties. The carbons showed enhanced activity towards oxidation of arsine and removal of diben-zothiophenes from model diesel fuel. The latter were oxidized to various oxygen containing intermediates and the cleavage of C–C bonds in aromatic ring was detected when carbon with adsorbed species was exposed to UV or visible light. Irradiation resulted in generation of photocurrent in a broad range of wavelength. The presence of sulfur led to the reduction of oxygen and contributed to an increased capacitive performance. We link these effects to the presence of reduced sulfur in the small pores which enhances the dispersive interactions via inducing a positive charge to carbon atoms, to sulfur in oxygenated forms which contribute to Faradaic reactions and increase the polar interactions, and to the hydrophobicity of a surface in small pores where oxygen can be reduced by excited electrons from chromophoric-like sulfur containing groups.
文摘We discuss the generation of certain kinds of multi-component entangled states for three-level atomic system with hyperfine structure. The method proposed here is based on the interactions of dispersive cavity with only one atom driven by a strong classical field. It is shown that, with a judicious choice of the cavity detuning and applied coherent field detuning, the atom can interact dispersively with the quantized field but the classical driving field gives rise to the creation or destruction of photons conditional on the state of the system. In comparison with previous schemes,our method is likely to be extremely easy to realize in
