Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenatio...Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenation and exo-hydrogenation fullerene cages are studied. It is found that the surface reactivity of mono-hydrogenation fullerene cages is larger than the surface reactivity of un-hydrogenation fullerene cages and the later is larger than the fully hydrogenation fullerene cages. In addition, the calculations show that the endo-hydrogenation fullerene cages possess the same band gaps as the un-hydrogenation fullerene cages, however, the exo-hydrogenation is reduced the band gaps of the un-hydrogenated fullerene cages form ~7 eV to ~5 eV.展开更多
A novel fitting procedure is proposed for a better determination of H2 rovibrational distribution from the Fulcher-α band spectroscopy. We have recalculated the transition probabilities and the results show that they...A novel fitting procedure is proposed for a better determination of H2 rovibrational distribution from the Fulcher-α band spectroscopy. We have recalculated the transition probabilities and the results show that they deviate from Franck-Condon approximation especially for the non-diagonal transitions. We also calculated the complete sets of vibrationally resolved cross sections for electron impact d3Ⅱu-X3Σg transition based on the semi-classical Gryzinski theory. An example of experimental study confirms that current approach provides a tool for a better diagnostics of H2 rovibrational distribution in electronic ground state.展开更多
The bondstructureofhydrogenated diamond likecarbon( DLC) filmsdeposited with plasmabased ionimplantation ( PBII) wascharacterized by Raman spectroscopy andcore level band and valenceband spectrum of XPS. Theresults...The bondstructureofhydrogenated diamond likecarbon( DLC) filmsdeposited with plasmabased ionimplantation ( PBII) wascharacterized by Raman spectroscopy andcore level band and valenceband spectrum of XPS. Theresultsshow thatthe hydrogenated carbon filmspre pared with lower pulse bias, especially zero bias, display polymer like feature. The DLCfilms deposited with 15 kVpulsebiascontainsthehighestdensityofsp3 bonds. Thecore lev elband ( C1s) spectra of allfilmsshifttowardlow bindingenergy after4kVAr+ ion bom barding. The valenceband spectra of hydrogenated DLCfilmsarequite differentfrom thatof diamond and graphite. However, afterion bombarding, besidetwosingle peaksatabout17 0 eVand 12 5 eV(similarto graphite) ,two new sharp peaksappearatabout21 3 eVand 8 0 eV,respectively. Thepeak at8 0 eVcan beconsidertothecontribution duetothe actingofimplanted argon on C Cbondsand C Hbondsin thefilms.展开更多
The hydrogen\|bond defect of water in PVA hydrogels was studied by Raman spectral analysis. The PVA hydrogels were prepared from PVA of different DP in different concentrations via freeze/thawed method.It was found th...The hydrogen\|bond defect of water in PVA hydrogels was studied by Raman spectral analysis. The PVA hydrogels were prepared from PVA of different DP in different concentrations via freeze/thawed method.It was found that the hydrogen bond defect of water in PVA hydrogels is affected by their crystallinity which was depended on the molecular weight and concentration of PVA and also the number of freeze/thawed cycles.After swelling in water for 24?h,partial VA units were released from the crystalline regions,this means that more `free’ VA units could bond with water in PVA hydrogels,causing the decrease of C value and the increase of N value.展开更多
文摘Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenation and exo-hydrogenation fullerene cages are studied. It is found that the surface reactivity of mono-hydrogenation fullerene cages is larger than the surface reactivity of un-hydrogenation fullerene cages and the later is larger than the fully hydrogenation fullerene cages. In addition, the calculations show that the endo-hydrogenation fullerene cages possess the same band gaps as the un-hydrogenation fullerene cages, however, the exo-hydrogenation is reduced the band gaps of the un-hydrogenated fullerene cages form ~7 eV to ~5 eV.
基金The project supported by the University of Tokyo and partial supported by National Science Foundation of China (grants No.10135020 and 10275067)
文摘A novel fitting procedure is proposed for a better determination of H2 rovibrational distribution from the Fulcher-α band spectroscopy. We have recalculated the transition probabilities and the results show that they deviate from Franck-Condon approximation especially for the non-diagonal transitions. We also calculated the complete sets of vibrationally resolved cross sections for electron impact d3Ⅱu-X3Σg transition based on the semi-classical Gryzinski theory. An example of experimental study confirms that current approach provides a tool for a better diagnostics of H2 rovibrational distribution in electronic ground state.
文摘The bondstructureofhydrogenated diamond likecarbon( DLC) filmsdeposited with plasmabased ionimplantation ( PBII) wascharacterized by Raman spectroscopy andcore level band and valenceband spectrum of XPS. Theresultsshow thatthe hydrogenated carbon filmspre pared with lower pulse bias, especially zero bias, display polymer like feature. The DLCfilms deposited with 15 kVpulsebiascontainsthehighestdensityofsp3 bonds. Thecore lev elband ( C1s) spectra of allfilmsshifttowardlow bindingenergy after4kVAr+ ion bom barding. The valenceband spectra of hydrogenated DLCfilmsarequite differentfrom thatof diamond and graphite. However, afterion bombarding, besidetwosingle peaksatabout17 0 eVand 12 5 eV(similarto graphite) ,two new sharp peaksappearatabout21 3 eVand 8 0 eV,respectively. Thepeak at8 0 eVcan beconsidertothecontribution duetothe actingofimplanted argon on C Cbondsand C Hbondsin thefilms.
文摘The hydrogen\|bond defect of water in PVA hydrogels was studied by Raman spectral analysis. The PVA hydrogels were prepared from PVA of different DP in different concentrations via freeze/thawed method.It was found that the hydrogen bond defect of water in PVA hydrogels is affected by their crystallinity which was depended on the molecular weight and concentration of PVA and also the number of freeze/thawed cycles.After swelling in water for 24?h,partial VA units were released from the crystalline regions,this means that more `free’ VA units could bond with water in PVA hydrogels,causing the decrease of C value and the increase of N value.
