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First-principles study on the structures and electronic properties of graphene-supported Nin (n = 1–6) clusters

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journal contribution
posted on 19.09.2018 by Wei Song, Jin-long Wang, Bin Wang, Wei-ping Hu, Ying Wang

The structural and electronic properties, such as adsorption energy, magnetic property, and charge-transferring process of Nin (n = 1–6) clusters interacting with pristine, strained and defective graphene were investigated by using the density functional theory calculations with the Perdew–Burke–Ernzerhof exchange-correlation energy functional. By introducing strain and defects, the stability of the cluster-graphene system was improved significantly. The magnetic moments increased monotonically for Nin clusters on pristine and strained graphene while exhibited an oscillating behaviour for defective graphene. On the other hand, more charges being transferred from Nin clusters to defective graphene were observed compared with pristine and strained graphene.


This work is supported by the Natural Science Foundation of He’nan Department of Education (grant numbers 15B150010 and 15A140032], the Henan Joint Funds of the National Natural Science Foundation of China [grant number U1404216], National Natural Science Foundation of China (21673220), Xinxiang University Doctor Initial Research Program [grant numbers 1366020018 and 1366020039], Science and Technology Innovation Fund of Xinxiang University [grant numbers 15ZP01 and 15ZB25]. The computational resource is partly supported by the Performance Computing Center of Jilin University, China.