-
- Home
- Journals
- Bulletin of Materials Science
-
PEI-YING HUO
Articles written in Bulletin of Materials Science
-
-
Volume 40 Issue 6 October 2017 pp 1087-1096
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
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.
-
-
Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
-
Bulletin of Materials Science | News
-
Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
Editorial Note on Continuous Article Publication
Posted on July 25, 2019Click here for Editorial Note on CAP Mode
-