Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anio...Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.展开更多
An effective method of producing small neutral carbon dusters Cn （n = 1-6） is described. The small carbon dusters （positive or negative charge or neutral） are formed by plasma which are produced by a high power 53...An effective method of producing small neutral carbon dusters Cn （n = 1-6） is described. The small carbon dusters （positive or negative charge or neutral） are formed by plasma which are produced by a high power 532nm pulse laser ablating the surface of the metal Mn rod to react with small hydrocarbons supplied by a pulse valve, then the neutral carbon clusters are extracted and photo-ionized by another laser （266nm or 355nm） in the ionization region of a linear time-of-flight mass spectrometer. The distributions of the initial neutral carbon dusters are analysed with the ionic species appeared in mass spectra. It is observed that the yield of small carbon dusters with the present method is about 10 times than that of the traditional widely used technology of laser vaporization of graphite.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10174039, the Natural Science Foundation of Jiangsu Province under Grant No BK2002099, and the Science Foundation of Nanjing University of Science and Technology under Grant No AB96129.
文摘Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.
基金Support by the National Natural Science Foundation of China under Grant No 29973039, Department of Education of Jiangsu Province （No JHB05-04）, and Southeast University （No XJ0510195）.
文摘An effective method of producing small neutral carbon dusters Cn （n = 1-6） is described. The small carbon dusters （positive or negative charge or neutral） are formed by plasma which are produced by a high power 532nm pulse laser ablating the surface of the metal Mn rod to react with small hydrocarbons supplied by a pulse valve, then the neutral carbon clusters are extracted and photo-ionized by another laser （266nm or 355nm） in the ionization region of a linear time-of-flight mass spectrometer. The distributions of the initial neutral carbon dusters are analysed with the ionic species appeared in mass spectra. It is observed that the yield of small carbon dusters with the present method is about 10 times than that of the traditional widely used technology of laser vaporization of graphite.
