The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible spec...The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible species and the activation energies for possible elementary reactions involved are obtained in the present work. Our results indicate that the barriers decreased with the order of C-NN-HC-H. In addition, metastable adsorption of the abstracted hydrogen atom on the hollow site in the final state is also considered for the N-H and C-H bond breaking. For the C-H bond cleavage, the reaction barrier that the abstracted hydrogen located on the hollow site in the final state is lower than that on the bridge site. However, for the N H bond breaking, the barriers are alike for the abstracted hydrogen on both hollow and bridge sites in the final state.展开更多
By introducing mass density waves,we have determined the positions and intensities of a quartet of spots around the(±1/2,±1/2)positions on a clean Mo(100)surface at low temperature.lt is shown that the Mo(10...By introducing mass density waves,we have determined the positions and intensities of a quartet of spots around the(±1/2,±1/2)positions on a clean Mo(100)surface at low temperature.lt is shown that the Mo(100)-C(2x2)*incomensurate surface structure is a stable one and can be described in terms of a C(2x2)superlattice modulated by square-like-domains.The domain size and the direction of the domain structure relative to Mo(100)lattice are also discussed.展开更多
High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) l...High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) layer to form isocyanate (NCO) surface species was found in addition to CO adsorbed on the molybdenum atoms at 120 K. indicating that both Mo and N atoms of the Mo(100)-c(2×2)-N surface are of high reactivities for CO adsorption.展开更多
High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associati...High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associatively on atop sites of the Mo and l4N atoms in the nitride layers. On the other hand, a small amount of dissociatCd 15NO also exists. The dissociation of surface nitric oxides species at elevated temperatures caused the oxidation of the surface Mo.展开更多
The properties of the low-lying energy states for the l00 Mo isotope is investigated within the framework of the proton-neutron interacting model IBM2. By considering the relative energy of the d proton boson to be di...The properties of the low-lying energy states for the l00 Mo isotope is investigated within the framework of the proton-neutron interacting model IBM2. By considering the relative energy of the d proton boson to be different from that of the neutron boson and taking into account the dipole interacting among like-boson Lπ·Lπ and Lπ·Lπ, the low-lying energy spectrum is reproduced well. Particularly, the relative position of the energies for 2＋1, 0＋2, 2＋2 and 4＋1 states shifted correctly fit the experimental data. The electromagnetic properties, including the key observable B（E2） reduced transition branching ratios and the E2 reduced matrix elements of the experimental data, are well described. Our calculations show possible shape coexistence in the l00Mo nucleus.展开更多
基金supported by the National Natural Science Foundation of China (Grants No. 21073113)the Intramural Foundation of Shanxi Datong University
文摘The initial decomposition of methylamine on Mo（100） surface has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. The adsorption energies of possible species and the activation energies for possible elementary reactions involved are obtained in the present work. Our results indicate that the barriers decreased with the order of C-NN-HC-H. In addition, metastable adsorption of the abstracted hydrogen atom on the hollow site in the final state is also considered for the N-H and C-H bond breaking. For the C-H bond cleavage, the reaction barrier that the abstracted hydrogen located on the hollow site in the final state is lower than that on the bridge site. However, for the N H bond breaking, the barriers are alike for the abstracted hydrogen on both hollow and bridge sites in the final state.
基金This work was supported by the Science Fund of the Chinese Academy of Sciences.
文摘By introducing mass density waves,we have determined the positions and intensities of a quartet of spots around the(±1/2,±1/2)positions on a clean Mo(100)surface at low temperature.lt is shown that the Mo(100)-C(2x2)*incomensurate surface structure is a stable one and can be described in terms of a C(2x2)superlattice modulated by square-like-domains.The domain size and the direction of the domain structure relative to Mo(100)lattice are also discussed.
基金the financial support of this work by the National Natural Science Foundation of China!29873048 ,29873042
文摘High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorption and reaction of CO on the Mo(100)-c(2×2)N surface. CO directly adsorbed on the N atoms from the c(2×2) layer to form isocyanate (NCO) surface species was found in addition to CO adsorbed on the molybdenum atoms at 120 K. indicating that both Mo and N atoms of the Mo(100)-c(2×2)-N surface are of high reactivities for CO adsorption.
文摘High resolution electron energy loss spectroscopy (HREELS) has been used to investigate the adsorPtion and decomposition of 15NO on the Mo(100)-c(2×2)14N surface. At 140K, the 15NO molecu1e could adsorb associatively on atop sites of the Mo and l4N atoms in the nitride layers. On the other hand, a small amount of dissociatCd 15NO also exists. The dissociation of surface nitric oxides species at elevated temperatures caused the oxidation of the surface Mo.
基金supported by the National Natural Science Foundation of China(Grant No.11075052)the Natural Science Foundation of Zhejiang Province(Grant No.KY6100135)
文摘The properties of the low-lying energy states for the l00 Mo isotope is investigated within the framework of the proton-neutron interacting model IBM2. By considering the relative energy of the d proton boson to be different from that of the neutron boson and taking into account the dipole interacting among like-boson Lπ·Lπ and Lπ·Lπ, the low-lying energy spectrum is reproduced well. Particularly, the relative position of the energies for 2＋1, 0＋2, 2＋2 and 4＋1 states shifted correctly fit the experimental data. The electromagnetic properties, including the key observable B（E2） reduced transition branching ratios and the E2 reduced matrix elements of the experimental data, are well described. Our calculations show possible shape coexistence in the l00Mo nucleus.
