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First-Principles Study of the Structures and Electronic Properties for NinGe (n = 19–29) Clusters

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Abstract

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.

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Acknowledgements

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.

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Authors and Affiliations

  1. Physics and Electronic Engineering Department, Xinxiang University, Xinxiang, 453003, People’s Republic of China

    Wei Song, Zhe Fu, Jin-long Wang & Bin Wang

  2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130012, Jilin, People’s Republic of China

    Wei Zhang

  3. School of Basic Science, Changchun University of Technology, Changchun, 130012, People’s Republic of China

    Yuan Yuan

  4. Electronic Information Products Supervision Inspection Institute of Jilin Province, Changchun, 130022, People’s Republic of China

    Tian-hui Liu

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  1. Wei Song
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  2. Zhe Fu
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  3. Tian-hui Liu
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  4. Jin-long Wang
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  5. Bin Wang
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  6. Wei Zhang
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  7. Yuan Yuan
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Correspondence to Wei Zhang or Yuan Yuan.

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Song, W., Fu, Z., Liu, Th. et al. First-Principles Study of the Structures and Electronic Properties for NinGe (n = 19–29) Clusters. J Clust Sci 30, 131–139 (2019). https://doi.org/10.1007/s10876-018-1462-7

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  • DOI: https://doi.org/10.1007/s10876-018-1462-7

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