Abstract
We have analyzed the crucial factors that stabilize face-centered cubic (fcc) ruthenium nanoparticles (Ru-NPs) using the density functional theory method. We calculated the cohesive energy of the decahedral fcc, icosahedral fcc, truncated octahedral fcc, and hexagonal close-packed (hcp) Ru-NPs with between 55 and 1557 atoms. The cohesive energy of the icosahedral fcc Ru-NPs became closer to that of the hcp Ru-NPs with decreasing number of atoms, i.e., particle size. This characteristic is mainly caused by the high coordination number of the icosahedral fcc Ru-NP and the negative twin boundary energy for fcc {111}. On the other hand, the d-band center of Ru atoms in the surface layer of icosahedral fcc Ru-NPs is less negative than those of the other structures. This characteristic is caused by the longer interatomic distance between Ru atoms in the surface layer of the icosahedral fcc Ru-NP. Together with the structural stability, the icosahedral fcc structure shows a unique electronic structure compared with the other structures. Our results are expected to be helpful for controlling and designing the properties, such as stability and catalytic activity, of Ru-NPs from the shape of the NP.
| Original language | English |
|---|---|
| Pages (from-to) | 27445-27452 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 49 |
| DOIs | |
| Publication status | Published - Dec 14 2017 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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Structural Stability of Ruthenium Nanoparticles : A Density Functional Theory Study. / Nanba, Yusuke; Ishimoto, Takayoshi; Koyama, Michihisa.
In: Journal of Physical Chemistry C, Vol. 121, No. 49, 14.12.2017, p. 27445-27452.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Structural Stability of Ruthenium Nanoparticles
T2 - A Density Functional Theory Study
AU - Nanba, Yusuke
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2017/12/14
Y1 - 2017/12/14
N2 - We have analyzed the crucial factors that stabilize face-centered cubic (fcc) ruthenium nanoparticles (Ru-NPs) using the density functional theory method. We calculated the cohesive energy of the decahedral fcc, icosahedral fcc, truncated octahedral fcc, and hexagonal close-packed (hcp) Ru-NPs with between 55 and 1557 atoms. The cohesive energy of the icosahedral fcc Ru-NPs became closer to that of the hcp Ru-NPs with decreasing number of atoms, i.e., particle size. This characteristic is mainly caused by the high coordination number of the icosahedral fcc Ru-NP and the negative twin boundary energy for fcc {111}. On the other hand, the d-band center of Ru atoms in the surface layer of icosahedral fcc Ru-NPs is less negative than those of the other structures. This characteristic is caused by the longer interatomic distance between Ru atoms in the surface layer of the icosahedral fcc Ru-NP. Together with the structural stability, the icosahedral fcc structure shows a unique electronic structure compared with the other structures. Our results are expected to be helpful for controlling and designing the properties, such as stability and catalytic activity, of Ru-NPs from the shape of the NP.
AB - We have analyzed the crucial factors that stabilize face-centered cubic (fcc) ruthenium nanoparticles (Ru-NPs) using the density functional theory method. We calculated the cohesive energy of the decahedral fcc, icosahedral fcc, truncated octahedral fcc, and hexagonal close-packed (hcp) Ru-NPs with between 55 and 1557 atoms. The cohesive energy of the icosahedral fcc Ru-NPs became closer to that of the hcp Ru-NPs with decreasing number of atoms, i.e., particle size. This characteristic is mainly caused by the high coordination number of the icosahedral fcc Ru-NP and the negative twin boundary energy for fcc {111}. On the other hand, the d-band center of Ru atoms in the surface layer of icosahedral fcc Ru-NPs is less negative than those of the other structures. This characteristic is caused by the longer interatomic distance between Ru atoms in the surface layer of the icosahedral fcc Ru-NP. Together with the structural stability, the icosahedral fcc structure shows a unique electronic structure compared with the other structures. Our results are expected to be helpful for controlling and designing the properties, such as stability and catalytic activity, of Ru-NPs from the shape of the NP.
UR - http://www.scopus.com/inward/record.url?scp=85038382437&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85038382437&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b08672
DO - 10.1021/acs.jpcc.7b08672
M3 - Article
AN - SCOPUS:85038382437
VL - 121
SP - 27445
EP - 27452
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 49
ER -