| N2O在Yn(n=2-7)团簇表面的自然解离 |
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| 引用本文： | 姜丽军.N2O在Yn(n=2-7)团簇表面的自然解离[J].原子与分子物理学报,2017,34(6). |
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| 作者姓名： | 姜丽军 |
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| 作者单位： | 烟台南山学院电气信息实验中心 |
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| 摘 要： | 运用第一性原理，研究了N2O在Yn (n=2-7) 团簇表面吸附机理。结果表明：N2O吸附于 Yn (n=2-7)团簇表面时，不需要克服任何能垒而自然解离。吸附导致了主团簇Y原子平均键长增大,体系表现出了巨大的吸附能 (约为8-10eV)。吸附对体系化学活性的影响具有一定的尺寸依赖性。在所有团簇中，Y6N2O吸附能最大，化学性质最稳定。
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| 关 键 词： | Yn团簇 N2O解离 电子性质 密度泛函理论 |
The natural decomposition for N2O on Yn (n=2-7) clusters |
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| jianglijun.The natural decomposition for N2O on Yn (n=2-7) clusters[J].Journal of Atomic and Molecular Physics,2017,34(6). |
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| Authors: | jianglijun |
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| Abstract: | The electronic properties of adsorption mechanism of N2O molecule on Yn (n=2-7) clusters have been studied with first-principle calculation. The results show that the N2O molecule dissociates on the Yn (n=2-7) surface without overcoming any energy barrier. The average bond length between Y-Y atoms of the corresponding host Yn cluster is elongated due to the N2O adsorption, and the adsorption energy exhibits huge value (8-10eV). The exhibition of chemical activity varies along with the change of cluster size. Y6N2O complex has the biggest value of adsorption energy, as well as the highest chemical stability. |
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| Keywords: | Yn clusters N2O decomposition Electronic properties Density Functional Theory |
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