https://doi.org/10.1140/epjp/s13360-022-02394-3
Regular Article
Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters
1
College of Mathematics and Physics, Inner Mongolia Minzu University, 028000, Tongliao, China
2
Physics and Electronic Engineering Institute, Nanyang Normal University, 473061, Nanyang, China
3
Henan International Joint Laboratory of MXene Materials Microstructure, Nanyang Normal University, 473061, Nanyang, China
b
nynuzhang@163.com
d
nynujixiaoxu@163.com
Received:
17
August
2021
Accepted:
15
January
2022
Published online:
31
January
2022
The structural evolution, stabilities, charges transfer, and bonding nature of neutral RuSin(n = 3–13) clusters are calculated by using CALYPSO structure prediction combined with B3LYP method. Optimized geometries for RuSin clusters displayed that the Ru atom tends to adhere to the surface of the silicon clusters for n = 3–9, while Ru atom falls into the interior of Sin cage when n = 10. The discussions of stabilities in depth indicated that the RuSi12 is the superatom with good chemical stability, which could be utilized as building blocks for novel Si-based semiconductor materials. The analysis of chemical bonding shows that the Si–Si and Ru-Si σ-bonds have clearly effect the stability of D6h RuSi12 cluster.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-022-02394-3.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022
