【摘 要】
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In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COSc_n(n= 2–8
【机 构】
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College of Information Engineering,Xizang Minzu University,
【出 处】
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Chinese Physics B
论文部分内容阅读
In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COSc_n(n= 2–8, 13) clusters. The results demonstrate that COSc_n(n = 2–8, 13) clusters have the large adsorption energies of which the values are over 3.6 e V, and the elongations of C–O bond length exceed 20%in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Scn cluster.
In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COSc_n (n = 2-8, 13) clusters. The results demonstrate that COSc_n (n = 2-8, 13 ) clusters have the large adsorption energies of which the values are over 3.6 e V, and the elongations of C-O bond length exceed 20% in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Scn cluster.
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