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Structural stability and magnetic properties of Cu$_m$Co$_n$NO ($m + n = 2–7$) clusters
PEI-YING HUO XIU-RONG ZHANG JUN ZHU ZHI-CHENG YU
Volume 40 Issue 6 October 2017 pp 1087-1096
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https://www.ias.ac.in/article/fulltext/boms/040/06/1087-1096 -
Keywords
Cu$_m$Co$_n$NO ($m + n = 2–7$) clusters ;structural stability ;magnetic properties ;adsorption properties. -
Abstract
A theoretical study of NO adsorption on Cu$_m$Co$_n$ ($2 \leq m + n \leq 7$) clusters was carried out using a densityfunctional method. Generally, NO is absorbed at the top site via the N atom, except in Cu$_3$NO and Cu$_5$NO clusters,where NO is located at the bridge site. Co$_2$NO, Co$_3$NO, Cu$_2$Co$_2$NO, Co$_5$NO, Cu$_2$Co$_4$NO and Cu$_6$CoNO clusters have larger adsorption energies, indicating that NO of these clusters are more easily adsorbed. After adsorption, N–O bond is weakened and the activity is enhanced as a result of vibration frequency of N–O bond getting lower than that of a single NO molecule. Cu$_2$CoNO, Cu$_3$CoNO, Cu$_2$Co$_2$NO, Cu$_3$Co$_3$NO and CuCo$_5$NO clusters are more stable than their neighbours, while CuCoNO, Co$_3$NO, Cu$_3$CoNO, Cu$_2$Co$_3$NO, Cu$_3$Co$_3$NO and Cu$_6$CoNO clusters display stronger chemical stability. Magnetic and electronic properties are also discussed. The magnetic moment is affected by charge transfer and the spd hybridization.
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Author Affiliations
PEI-YING HUO1 XIU-RONG ZHANG1 JUN ZHU1 ZHI-CHENG YU1
- School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China
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Dates
- Published
- 15 October 2017
- Manuscript received
- 15 December 2016
- Accepted
- 27 February 2017
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