Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

Yusuke Nanba, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

15 Citations (Scopus)

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 languageEnglish
Pages (from-to)27445-27452
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number49
DOIs
Publication statusPublished - Dec 14 2017

Fingerprint

Ruthenium
structural stability
ruthenium
Density functional theory
density functional theory
Nanoparticles
nanoparticles
Atoms
atoms
surface layers
coordination number
Electronic structure
catalytic activity
energy
Catalyst activity
Particle size
electronic structure

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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 journalArticle

Nanba, Yusuke ; Ishimoto, Takayoshi ; Koyama, Michihisa. / Structural Stability of Ruthenium Nanoparticles : A Density Functional Theory Study. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 49. pp. 27445-27452.
@article{95df6deb9f574f3da6b4591706aba522,
title = "Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study",
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.",
author = "Yusuke Nanba and Takayoshi Ishimoto and Michihisa Koyama",
year = "2017",
month = "12",
day = "14",
doi = "10.1021/acs.jpcc.7b08672",
language = "English",
volume = "121",
pages = "27445--27452",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "49",

}

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 -