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, Tongliao, China
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Publication type: Journal Article
Publication date: 2022-01-31
scimago Q2
wos Q2
SJR: 0.487
CiteScore: 5.5
Impact factor: 2.9
ISSN: 21905444
General Physics and Astronomy
Abstract
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.
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Citations from 2024:
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Han Y. et al. Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters // European Physical Journal Plus. 2022. Vol. 137. No. 2. 186
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Han Y., Zhang S., Wang Z., Zhang S., Cheng J. Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters // European Physical Journal Plus. 2022. Vol. 137. No. 2. 186
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TY - JOUR
DO - 10.1140/epjp/s13360-022-02394-3
UR - https://doi.org/10.1140/epjp/s13360-022-02394-3
TI - Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters
T2 - European Physical Journal Plus
AU - Han, Yuanchun
AU - Zhang, Shuai
AU - Wang, Zhipeng
AU - Zhang, Shuai
AU - Cheng, Jinbing
PY - 2022
DA - 2022/01/31
PB - Springer Nature
IS - 2
VL - 137
SN - 2190-5444
ER -
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@article{2022_Han,
author = {Yuanchun Han and Shuai Zhang and Zhipeng Wang and Shuai Zhang and Jinbing Cheng},
title = {Searching new structures of ruthenium-doped in small-sized silicon clusters: RuSin(n = 3–13) clusters},
journal = {European Physical Journal Plus},
year = {2022},
volume = {137},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1140/epjp/s13360-022-02394-3},
number = {2},
pages = {186},
doi = {10.1140/epjp/s13360-022-02394-3}
}