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用原子交叠和电子离域-分子轨道(ASED-MO)方法研究N_2在Cr(110)面的化学吸附过程。结果表明,N_2平行吸附于Cr(110)面的四度空位,N-N轴平行于[110]方向,与传统的σ施予和π弱反键作用不同,N_2在Cr(110)面平行吸附时,不仅3σ_g而且1π_μ分别向衬底施予0.97和0.54个电子,同时1π_g的反向键合增加到1.83个电子,这导致平行吸附比垂直吸附具有更低的能量,它是一种强化学吸附,另外,平行吸附的N_2分子键长伸长了17%,键级下降到1以下,其势离解垒仅为0.15eV,上述计算结果与有关实验符合得很好。
The chemical adsorption of N_2 on Cr (110) surface was studied by atomic overlap and electron delocalization - molecular orbit (ASED-MO). The results show that N_2 adsorbs in parallel to the fourth-order vacancy of Cr (110) surface and the NN axis is parallel to the [110] direction. Different from the conventional σ and π weakly opposite bond, , Not only 3σ_g but also 1π_μ apply 0.97 and 0.54 electrons to the substrate, respectively, while the 1π_g backbones increase to 1.83 electrons, which results in lower energy for parallel adsorption than for vertical adsorption, which is a strong chemisorption In addition, the parallel adsorption of N 2 molecules elongated by 17%, the bond level down to below 1, the potential dissociation barrier is only 0.15eV, the above results are in good agreement with the experiments.