Density functional theory investigation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>5</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>13-atom metal clusters

Piotrowski, Maurício J.; Piquini, Paulo; Silva, Juarez L. F. Da

doi:10.1103/physrevb.81.155446

Cited by 235 publications

(184 citation statements)

References 120 publications

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“…These resemble the groundstate structures of the same sizes investigated previously [14,66]. The predicted Pd 11 structure is energetically preferred over the next lowest-lying structure by only 2 meV.…”

Section: Pd Clusterssupporting

confidence: 76%

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

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Abstract. To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized AuPd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of monosubstituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

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Section: Pd Clusterssupporting

confidence: 76%

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

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“…43 Thus, it is 13 ), e.g., Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Lu, Hf, Ta, and Hg, while slightly less compact structures, e.g., hexagonal bilayer (HBL), have been found for Co, Tc, and Re. 10,19,31,[47][48][49] However, recent calculations have identified the formation of open structures with simple-cubiclike shape for few systems, e.g., Ru 13 , Rh 13 , Os 13 , and Ir 13 . 10,19,26,29,47,50 Those open structures are composed by the stacking of two simplecubic units (12 atoms), i.e., double simple-cubic (DSC), with the 13th atom added on one of the faces or corners of DSC, Fig.…”

Section: Introductionmentioning

confidence: 99%

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

Piotrowski

Piquini

Odashima

et al. 2011

The Journal of Chemical Physics

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Photoelectron spectroscopic study of iron-pyrene cluster anions J. Chem. Phys. 135, 204301 (2011) Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search J. Chem. Phys. 135, 184305 (2011) Electron interaction with nitromethane embedded in helium droplets: Attachment and ionization measurements J. Chem. Phys. 135, 174504 (2011) Geometry optimization of bimetallic clusters using an efficient heuristic method J. Chem. Phys. 135, 164109 (2011) Solvation effects on angular distributions in H(NH3)n and NH2(NH3)n photodetachment: Role of solute electronic structure J. Chem. Phys. 135, 164301 (2011) Additional information on J. Chem. Phys. First-principles density-functional theory studies have reported open structures based on the formation of double simple-cubic (DSC) arrangements for Ru 13 , Rh 13 , Os 13 , and Ir 13 , which can be considered an unexpected result as those elements crystallize in compact bulk structures such as the face-centered cubic and hexagonal close-packed lattices. In this work, we investigated with the projected augmented wave method the dependence of the lowest-energy structure on the local and semilocal exchange-correlation (xc) energy functionals employed in density-functional theory. We found that the local-density approximation (LDA) and generalized-gradient formulations with different treatment of the electronic inhomogeneities (PBE, PBEsol, and AM05) confirm the DSC configuration as the lowest-energy structure for the studied TM 13 clusters. A good agreement in the relative total energies are obtained even for structures with small energy differences, e.g., 0.10 eV. The employed xc functionals yield the same total magnetic moment for a given structure, i.e., the differences in the bond lengths do not affect the moments, which can be attributed to the atomic character of those clusters. Thus, at least for those systems, the differences among the LDA, PBE, PBEsol, and AM05 functionals are not large enough to yield qualitatively different results.

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“…唯一可行的方法, 就是基于量化计算的构型预测. 通常, 具有高对称几何与电子闭壳层的团簇一般呈现出高的结构稳定性, 如 Sc 13 , Ti 13 , Fe 13 , Zr 13 团簇的低能稳定结构就是高对称性的 I h 二十面体 [10] , 但也有例外, 如贵金属元素组成的 13 原子团簇, 大量的研…”

Section: 引言unclassified

“…究表明 I h 二十面体并不是 Au 13 [10,11] , Ag 13 [10～16] , Cu 13 [10,11] 团簇的低能稳态构型. 可见, 依据几何结构通常难以成功构造出团簇的低能稳态构型.…”

Section: Doi: 106023/a13050470unclassified

A TS Search for Stable Configurations of Double Icosahedral Ag_n(n=19, 23, 24, 25) Clusters Linked by Sharing Atoms

蒋元祺¹,

彭平²,

文大东³

et al. 2013

Acta Chim. Sinica

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A DMol 3 molecular orbital package based on DFT theory is adopted to calculate the energetics and electronic structures of icosahedral Ag 13 and double icosahedral Ag n (n＝19, 23, 24, 25) clusters. Ab initio MD simulation for Ag 13 cluster at 300 K is also carried out in the micro-canonical ensemble (NVE). During optimization and total energy calculation, electronic exchange-correlation energy functions represented in reciprocal space with the PBE type under GGA approximation are used. A double-numerical basis set together with d-polarization functions (DNP) is chosen to describe the electronic wave functions of Ag atoms. And only core electrons described by the DFT Semi-core Pseudopots (DSPP) are calculated. All atomic positions in Ag n (n＝13, 19, 23, 24, 25) clusters are relaxed by geometry optimization under RMS force of 0.002 Ha/Å and RMS displacement of 0.005 Å. The calculation of total energy and electronic structure is followed by the geometry optimization with self-consistent field (SCF) tolerance of 1×10 -5 Ha. Further, using linear synchronous transit (LST) and quadratic synchronous transit (QST) methods based on the minimum energy path (MEP) with the aid of the climbing image nudged elastic band (NEB) method, a new transition state (TS) search technique for stable configurations of clusters is developed, in which the stable configuration is independent on selected initial configurations. As this technique being applied to search the stable configurations of Ag n (n＝7, 13, 19, 23, 25) clusters, it is confirmed the low energy stable configuration of the isolated icosahedron Ag 13 -I h is indeed a plate-shape layered structure Ag 13 -C 2 including a pentagonal bipyramid segment. The ground state of the double icosahedra linked with intercross sharing atoms Ag 19 -D 5h is also demonstrated to be a spherical geometry Ag 19 -C 1 consisting of 6 atoms around a deformed Ag 13 icosahedron. And similarly to Ag n (n＝17～22) clusters, all stable configurations of Ag 23 -D 3h , Ag 24 -D 2h , Ag 25 -D 5d clusters have a deformed Ag 13 icosahedral nucleus as reported in literatures.

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Density functional theory investigation of3d,4d, and5d13-atom metal clusters

Cited by 235 publications

References 120 publications

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

A TS Search for Stable Configurations of Double Icosahedral Ag_n(n=19, 23, 24, 25) Clusters Linked by Sharing Atoms

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Density functional theory investigation of3d,4d, and5d13-atom metal clusters

Cited by 235 publications

References 120 publications

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals

A TS Search for Stable Configurations of Double Icosahedral Agn(n=19, 23, 24, 25) Clusters Linked by Sharing Atoms

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A TS Search for Stable Configurations of Double Icosahedral Ag_n(n=19, 23, 24, 25) Clusters Linked by Sharing Atoms