Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

Javan, Masoud Bezi

doi:10.1016/j.jallcom.2015.04.117

Cited by 8 publications

(1 citation statement)

References 45 publications

(38 reference statements)

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“…[5][6][7] While studying pure atomic clusters leads to fundamental understanding of the quantum size effects on the properties of the clusters, bimetallic clusters consisting of two different atoms have been found to have properties that differ from those of the pure constituent atom clusters. [8][9][10][11][12] Furthermore, by changing the cluster size and the atom number, some properties of a cluster may be adjusted for different applications.…”

Section: Introductionmentioning

confidence: 99%

Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Zhang¹,

Sheng²

2018

Chinese Phys. B

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Equilibrium geometries, stabilities, and electronic properties of small Ti m Zr n (n + m ≤ 5) clusters were investigated using the density functional method. The ground states were determined, and it was found that the larger clusters and those consisting of more Zr atoms are more stable. The electronic properties of the clusters were discussed based on HOMO-LUMO gaps, vertical ionization potentials (VIP), and vertical electron affinities (VEA). Furthermore, we studied the interactions between those clusters and molecular hydrogen, and found that in all the cases dissociative chemisorptions occurred. According to the chemisorption energies, the pure Zr clusters are relatively more active towards H 2 when compared with the others except Ti 3 Zr, which shows the highest activity. The magnetic moments of Ti m Zr n and Ti m Zr n H 2 were also compared, and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti 3 Zr 2 .

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Section: Introductionmentioning

confidence: 99%

Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Zhang¹,

Sheng²

2018

Chinese Phys. B

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Structural, electronic and magnetic properties of bimetallic PdCo nanoparticles with/without metal oxide support and their interactions with nitric oxide (NO): a first principle (ab initio) material modelling study

Aslan

2019

J Nanopart Res

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Geometries, electronic structures and bonding of bimetallic AlCo n 0/− clusters ( n = 1–5): A density functional study

Yuan

et al. 2016

Computational Condensed Matter

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Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

Cited by 8 publications

References 45 publications

Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Structural, electronic and magnetic properties of bimetallic PdCo nanoparticles with/without metal oxide support and their interactions with nitric oxide (NO): a first principle (ab initio) material modelling study

Geometries, electronic structures and bonding of bimetallic AlCo n 0/− clusters ( n = 1–5): A density functional study

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Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

Cited by 8 publications

References 45 publications

Density functional study on the bimetallic Ti m Zr n ( n + m ≤ 5) clusters and their interactions with H 2

Density functional study on the bimetallic Ti m Zr n ( n + m ≤ 5) clusters and their interactions with H 2

Structural, electronic and magnetic properties of bimetallic PdCo nanoparticles with/without metal oxide support and their interactions with nitric oxide (NO): a first principle (ab initio) material modelling study

Geometries, electronic structures and bonding of bimetallic AlCo n 0/− clusters ( n = 1–5): A density functional study

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Product

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Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂

Density functional study on the bimetallic Ti _m Zr _n ( n + m ≤ 5) clusters and their interactions with H ₂