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

Jun Zhu, Xiu-Rong Zhang, Pei-Ying Huo and Zhi-Cheng Yu
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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

Surface Review and Letters (SRL), 2017, vol. 24, issue 04, 1-12

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.

Keywords: CumConCO (m+n=2–7) clusters; structure and stability; electronic property (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0218625X17500494

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