Structural, magnetic and electronic properties of CunNi55−n (n = 0–55) nanoparticles: Combination artificial bee colony algorithm with DFT

Publication date: 15 April 2019Source: Computational and Theoretical Chemistry, Volume 1154Author(s): Yan Sun, Shanggou Liu, Xiangyu Guo, Shiping HuangAbstractThe structures of CunNi55−n (n = 0–55) nanoparticles are generated by artificial bee colony algorithm, and the structural, magnetic and electronic properties of the CunNi55−n nanoparticles are performed by the density functional theory calculation. The calculation results show that the core-shell structure Cu42Ni13 is the most stable structure of all CunNi55−n NPs, besides, the Cu atoms prefer to appear on the surface and the Ni atoms prefer to occupy the interior place. As for magnetism, the total magnetic moment decreases with the increase of Cu atom. The results are shown that the average Bader charge of Ni atom and the d-band center of Ni atom have a positive correlation with the excess energy. On the contrary, the d-band center of Cu atom has a negative correlation with the excess energy.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research