Structures and electronic properties of germanium-doped Nin clusters, n = 13–23
- Autores: Song W.1, Li H.2, He C.3, Zhang W.4
-
Afiliações:
- Physics and Electronic Engineering Department
- School of International Education and Exchange
- Physics and Electronic Engineering College
- International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry
- Edição: Volume 91, Nº 11 (2017)
- Páginas: 2180-2187
- Seção: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169769
- DOI: https://doi.org/10.1134/S0036024417110322
- ID: 169769
Citar
Resumo
The magnetic property and electronic properties such as binding energy, charge transfer, ionization potential and electron affinity of the Nin–1Ge (n = 13–23) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments decrease with the addition of Ge atom. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.
Palavras-chave
Sobre autores
Wei Song
Physics and Electronic Engineering Department
Email: zhangw_bxx@jlu.edu.cn
República Popular da China, Xinxiang, 453003
Hua-qiang Li
School of International Education and Exchange
Email: zhangw_bxx@jlu.edu.cn
República Popular da China, Xinxiang, 453003
Chao-zheng He
Physics and Electronic Engineering College
Email: zhangw_bxx@jlu.edu.cn
República Popular da China, Nanyang, 473061
Wei Zhang
International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry
Autor responsável pela correspondência
Email: zhangw_bxx@jlu.edu.cn
República Popular da China, Changchun, Jilin, 130012