Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pure Aun+1 (n = 1−12) clusters

Kuang, Xiangjun; Wang, X. Q.; Liu, G. B.

doi:10.1140/epjd/e2011-20055-x

Cited by 18 publications

(13 citation statements)

References 78 publications

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“…Two isomers of the “naked” Au 4 NPs, rhombus (R), and Y‐shape (Y), are obtained by DFT optimization (Figure A,B). The Au 4 (R) structure with D 2h symmetry shows 0.07 eV lower energy than Au 4 (Y), which tallies with the previous results . Hereafter, we discuss Au 4 as Au 4 (R).…”

Section: Resultssupporting

confidence: 88%

“…The configuration of Au 3 M (M = Sc, Y, and Lu) is similar to Au 3 La, Au 3 Al, and Au 3 Ti . Conversely, all stable structures of Au 3 Rh, Au 3 Pt, Au 3 Cu, Au 3 Ni, Au 3 Pd, Au 3 Si, Au 3 Fe, Au 3 Re, and Au 3 Mo are quadrilateral configurations in which the doptants occupy one apex of the quadrilateral. Consequently, each dopant metal forms their preferable structures in their fashion.…”

Section: Resultsmentioning

confidence: 97%

“…In addition, the studies of Au 19 Ag and AuAg 19 NPs with O 2 show that the adsorption energies of O 2 on the NPs increase in the following order: Au 20 < Au 19 Ag < Ag 19 Au ≈ Ag 20 because of the different chemical environments of adsorbed O 2 , depending on the structures and components of the silver and gold NPs . Theoretical calculations of NPs also can help to provide valuable insights for developing new nanomaterials and nanotechnologies . First principle calculations suggest that TM atoms in the Au n M NPs ( n ≤ 7, M = Ni, Pd, and Pt) change their geometries and electronic properties of original pure gold NPs drastically .…”

Section: Introductionmentioning

confidence: 99%

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Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Zhao

Hijikata

Irle

2017

Int J of Quantum Chemistry

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

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Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Zhao

Hijikata

Irle

2017

Int J of Quantum Chemistry

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“…The HOMO‐LUMO energy gap E gap is an important parameter for examining the electronic structure in cluster. In general, the smaller of E gap , the lower energy is required to motivate the electrons from valence band to conduction band, corresponding to higher chemical activity of electronic structure …”

Section: Resultsmentioning

confidence: 99%

Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Luo

et al. 2014

Int J of Quantum Chemistry

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The geometries, relative stabilities, and electronic properties of small rubidium-doped silicon clusters RbSi n (n 5 1-12) have been systematically investigated using the density functional theory at the B3LYP/GENECP level. The optimized structures show that lowest-energy isomers of RbSi n are similar with the ground state isomers of pure Si n clusters and prefer the threedimensional for n 5 3-12. The relative stabilities of RbSi n clusters have been analyzed on the averaged binding energy, fragmentation energy, second-order energy difference, and highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap. The calculated results indicate that the doping of Rb atom enhances the chemical activity of Si n frame and the magic number is RbSi 2 . The Mulliken population analysis reveals that the charges in the corresponding RbSi n clusters transfer from the Rb atom to Si atoms. The partial density of states and chemical hardness are also discussed.

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“…Density of the bare substrate and the molecule in eqn (3) are taken from the optimized super-system structure through singlepoint calculations. and AuPt binary clusters 103,[110][111][112][113][114] have been extensively studied.…”

Section: Computational Details and Materials Modelsmentioning

confidence: 99%

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O₂ activation: a theoretical study

Shojaei

Mousavi

Nazari

et al. 2015

Phys. Chem. Chem. Phys.

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Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤m + n≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT). The chemical reactivity of these supported bimetallic clusters towards O2 reduction reaction was also considered. The calculations indicate that Au atoms tend to avoid the CNT atoms, whereas the opposite occurs for Pt atoms, a behavior which can be rationalized through analyses of the density of states plots. Compared to isolated clusters, the supported counterparts are found to have significant superiority in catalytic activity towards O2 reduction. The adsorption configuration and identity of the metal (Au or Pt) exposed to the O2 molecule adsorption are the dominant factors in determining the catalytic activity of the supported particles. Most notably, high catalytic activity of the supported clusters is associated with a drastic decrease in adsorption energy of the O2 molecule.

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Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pure Aun+1 (n = 1−12) clusters

Cited by 18 publications

References 78 publications

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O₂ activation: a theoretical study

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Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pure Aun+1 (n = 1−12) clusters

Cited by 18 publications

References 78 publications

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

Structures and electronic properties of the small rubidium‐doped silicon RbSin (n = 1–12) clusters

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

Contact Info

Product

Resources

About

Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O₂ activation: a theoretical study