中国物理B ›› 2016, Vol. 25 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/25/12/123601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Large adsorption energies for CO on Scn (n=2-8, 13) nanoclusters

Jiang Meng(孟江)   

  1. College of Information Engineering, Xizang Minzu University, Xianyang 712082, China
  • 收稿日期:2016-07-29 修回日期:2016-09-04 出版日期:2016-12-05 发布日期:2016-12-05
  • 通讯作者: Jiang Meng E-mail:jmeng21@126.com
  • 基金资助:

    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).

Large adsorption energies for CO on Scn (n=2-8, 13) nanoclusters

Jiang Meng(孟江)   

  1. College of Information Engineering, Xizang Minzu University, Xianyang 712082, China
  • Received:2016-07-29 Revised:2016-09-04 Online:2016-12-05 Published:2016-12-05
  • Contact: Jiang Meng E-mail:jmeng21@126.com
  • Supported by:

    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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摘要：

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.

关键词: Scn clusters, CO adsorption, structures, electronic properties

Abstract:

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.

Key words: Scn clusters, CO adsorption, structures, electronic properties

中图分类号:  (Electronic and magnetic properties of clusters)

  • 36.40.Cg
31.15.ae (Electronic structure and bonding characteristics)