In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COScn (n=2-8, 13) clusters. The results demonstrate that COScn (n=2-8, 13) clusters have the large adsorption energies of which the values are over 3.6 eV, 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.
Project supported by the Natural Science Foundation of Tibet Autonomous Region, China (Grant No. 2016-ZR-15-23), the Fund from the Key Laboratory of Optical Information Processing and Visualization Technology, Tibet Autonomous Region, China, the Young Talent Cultivation Plan of Xizang (Tibet) Minzu University, China (Grant No. 14myQP05), and the Important Cultivate Plan of Xizang Minzu University (Grant No. 12myZP02).
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