First-Principles Study of the Structures and Electronic Properties for NinGe (n = 19–29) Clusters
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Using the density functional theory calculations with the PBE exchange–correlation energy functional, we have studied the magnetic property and electronic properties such as binding energy, embedding energy, charge transfer, ionization potential and electron affinity of the NinGe (n = 19–29) neutral and ionic clusters. The addition of Ge atom can decrease the magnetic moments of Nin clusters except Ni28 and Ni 28 +/− . The charge is transferred from Ge atom to Ni clusters. And the local maxima value has appeared at Ni25Ge cluster. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.
KeywordsFirst-principle Magnetic property Charge transfer Ionization potential Electron affinity
This work is supported by the Natural Science Foundation of He’nan Department of Education (Grant Nos.: 15B150010; 18B430012 and 15A140032). This work is also supported by Xinxiang University Doctor Initial Research Program (Grant Nos.: 1366020018 and 1366020039) and Science and Technology Innovation Fund of Xinxiang University (Grant Nos.: 15ZP01 and 15ZB25). The computational resource is partly supported by the Performance Computing Center of Jilin University, China.