Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M2-doped Aun (M = Ag, Cu; n = 1−10) Clusters: Comparison with Pure Gold Clusters

Zhao, Ya-Ru; Kuang, Xiao‐Yu; Zheng, Baobing; Li, Yanfang; Wang, Sujuan

doi:10.1021/jp108695z

Cited by 52 publications

(19 citation statements)

References 59 publications

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“…Such topologies are convenient for electron transfer from Cu or Ag to Au and easily reduce geometrical reconstruction. The geometries of Au n Cu m and Au n Ag m clusters according to PW91PW91 calculations are consistent with previous theoretical reports [3][4][5][6].…”

Section: Structures and Stabilitiessupporting

confidence: 89%

“…In recent years, bimetallic coinage metal clusters have attracted considerable attention both experimentally and theoretically primarily because they often exhibit distinct physical and chemical properties from the pure coinage clusters [2][3][4][5][6][7][8][9][10][11][12][13][14]. The bimetallic Au/Cu nanoparticles confined in SBA-15 have much better performance than monometallic particles in catalyzing CO oxidation even with the presence of excess H 2 [11].…”

Section: Introductionmentioning

confidence: 99%

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Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

et al. 2014

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Density functional theory calculations were performed to investigate the adsorption behaviors of nitrogen molecule on small bimetallic AunCum and AunAgm clusters, with n + m ≤ 5. In all cases the N2 forms a linear or quasi-linear M-N-N structure (M = Au, Cu or Ag). The adsorption energies of N2 on pure metal clusters follow the order CunN2 > AunN2 > AgnN2, which is due to the weaker orbital interaction between silver and N2. N2 prefers to bind to a copper atom in AunCumN2 complexes and prefers to bind to a silver atom in AunAgmN2 complexes. The combination of Cu atoms into Aun clusters makes the cluster more reactive toward N2 while the combination of Ag atoms into Aun clusters makes the cluster less reactive toward N2. The electrostatic interaction is strengthened while the back-donation from metal to N2 is reduced in bimetallic cluster nitrides, as compared to the mono cluster nitrides. The N-N stretching frequencies are all red-shifted upon adsorption and the M-N stretching frequencies are highly correlated to the atoms to which the N is attached.

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Section: Structures and Stabilitiessupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

et al. 2014

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“…In addition, one can see that the value of hai exhibits a sequence of anion [ neutral [ cation, which reflects that the Rh 2 Si n ? clusters are more stable than Rh 2 Si n and Rh 2 Si n -clusters [79]. In order to explore the correlation between hai and HOMO-LUMO gap, the hai values and inverse of HOMO-LUMO gaps (HL -1 ) versus n for Rh 2 Si n q clusters are shown in Fig.…”

Section: Polarizability and Inverse Of Homo-lumo Gapsmentioning

confidence: 99%

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Zhang

Yang

et al. 2015

J Mater Sci

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A systematic investigation of rhodium-doped silicon clusters, Rh 2 Si n q with n = 1-10 and q = 0, ±1, in the neutral, anionic, and cationic states is performed using density functional theory approach at B3LYP/GENECP level. According to the optimum Rh 2 Si n q clusters, mostly equilibrium geometries prefer the three-dimensional structures for n = 2-10. When n = 10, one Rh atom in Rh 2 Si 10 0,±1 clusters completely falls into the center of Si frame, and cage-like Rh 2 Si 10 0,±1 geometries are formed. The Rh 2 Si 1,6-9 ? and Rh 2 Si 5,7,9 -clusters significantly deform their corresponding neutral geometries, which are in line with the calculated ionization potential and electron affinity values. The relative stabilities of Rh 2 Si n q clusters for the lowest-energy structures are analyzed on the basis of binding energy, fragmentation energy, second-order energy difference, and HOMO-LUMO gaps. The theoretical results confirm that the Rh 2 Si 6 -, Rh 2 Si 6 , and Rh 2 Si 6 ? clusters are more stable than their neighboring ones. The natural population analysis reveals that the charges in Rh 2 Si n q clusters transfer from the Si atoms to the Rh atoms except Rh 2 Si ? . In addition, the relationship between static polarizability and HOMO-LUMO gaps is discussed.

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“…Recently, Guo et al studied the structures and stabilities of Au n Pd 2 and Au n Pt 2 (n=1-4) clusters [27,28], and their results indicated that the gold-doped atoms interaction is strong enough to enhance the cluster stability, and the larger the Au n cluster, smaller the distortions caused by the two Pd or Pt atoms. We have systematically reported investigations on small M 2 Au n (M=Ag, Cu; n=1-10) clusters, comparing them with their equivalent (in terms of size) pure gold clusters [29]; we found that the ground-state structures show 3D structure at n=6, 9, 10 for Ag 2 Au n and n=6, 7, 9, 10 for Cu 2 Au n clusters. This reveals that the dopant atoms dramatically affect the geometries of the ground states of the equivalent Au n clusters.…”

Section: Introductionmentioning

confidence: 92%

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

Zhao¹,

Kuang

Shao³

et al. 2011

J Mol Model

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The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca(2)Au( n ) (n = 1-9) and pure gold Au( n ) (n ≤ 11) clusters. The optimized geometries show that the most stable isomers for Ca(2)Au( n ) clusters have 3D structure when n > 2, and that one Au atom capping the Ca(2)Au( n-1) structure for different-sized Ca(2)Au( n ) (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca(2)Au(4) isomer is the most stable among the Ca(2)Au( n ) clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca(2)Au( n ) clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters.

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Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M₂-doped Au_n (M = Ag, Cu; n = 1−10) Clusters: Comparison with Pure Gold Clusters

Cited by 52 publications

References 59 publications

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

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