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STRUCTURE STABILITY AND ELECTRONIC PROPERTIES OF CumConCO (m+n=2–7) CLUSTERS

Author

Listed:
  • JUN ZHU

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • XIU-RONG ZHANG

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • PEI-YING HUO

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • ZHI-CHENG YU

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

Abstract

The structure stability and electronic properties of CumConCO (m+n=2–7) clusters have been systematically investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The results indicate that the ground state structures of CumConCO clusters obtained by adsorbing CO molecules on the top sites of stable CumCon clusters with C atoms and CO molecules have been activated during adsorption process. Cu2CO, CuCoCO, Cu3CoCO, Co4CO, Cu4CoCO and Cu3Co3CO clusters are stronger than other ground state clusters in thermodynamic stability. Cu2CO, Cu4CO and Cu6CO clusters show stronger chemical stability; Co2CO, Co4CO, Cu5CoCO, Cu3Co3CO, Cu2Co5CO and Co7CO clusters show better propensity to adsorb CO for these clusters have larger adsorption energies; Electronic states of Cu2Co3CO, CuCo4CO, Co5CO, Cu4Co3CO, Cu3Co4CO, CuCo6CO and Co7CO clusters are mainly influenced by those of 3d orbitals in Co and Cu atoms, the contribution to total magnetic moments of these clusters comes mainly from Co atoms and these clusters have high magnetism.

Suggested Citation

  • Jun Zhu & Xiu-Rong Zhang & Pei-Ying Huo & Zhi-Cheng Yu, 2017. "STRUCTURE STABILITY AND ELECTRONIC PROPERTIES OF CumConCO (m+n=2–7) CLUSTERS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 24(04), pages 1-12, June.
    • Handle: RePEc:wsi:srlxxx:v:24:y:2017:i:04:n:s0218625x17500494
    DOI: 10.1142/S0218625X17500494
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