DFT study of electronic structure and geometry of neutral and anionic silver clusters

Матулис, Вадим Э.; Ивашкевич, Олег А.; Гурин, В. С.

doi:10.1016/j.theochem.2003.10.003

Cited by 59 publications

(63 citation statements)

References 40 publications

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“…In light of the previous works [5,20,21], one can find that the ground state structures (shown in Figure 1) for Ag n (n = 2 -10) clusters are in good agreement with the previous results except for Ag 9 . For Ag 9 clusters, a more recent theoretical work [20] has shown that a tri-capped rectangular bipyramid structure is the most stable structure.…”

Section: Bare Silver Clusters Ag N (N = 2 -10)supporting

confidence: 89%

A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

Zhao

Zhang

Zheng

et al. 2013

Zeitschrift Für Naturforschung A

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The geometric structures, stabilities, electronic and magnetic properties of silicon doped silver clusters Ag n Si (n = 1 -9) have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) exchange correlation Tao-Perdew-Staroverov-Scuseria (TPSS) functional. Due to the sp 3 hybridization, the lowest energy structures of doped clusters favour the threedimensional structure. The silicon atom prefers to be located at the surface of the host silver clusters. The isomers that correspond to high coordination numbers of the Si-Ag bonds are found to be more stable. By analyzing the relative stabilities, the results show that the quadrangular bipyramid Ag 4 Si structure is the most stable geometry for the Ag n Si clusters. Meanwhile, the fragmentation energies, second-order difference of energies, difference of highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO gaps), and total magnetic moments exhibit pronounced even-odd alternations. The largest hardness difference (2.24 eV) exists between the clusters Ag 4 Si and Ag 5 , which illustrates that the corresponding Ag 4 Si cluster has dramatically enhanced chemical stability.

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Section: Bare Silver Clusters Ag N (N = 2 -10)supporting

confidence: 89%

A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

Zhao

Zhang

Zheng

et al. 2013

Zeitschrift Für Naturforschung A

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“…For N ≤ 9, Bonacić-Koutecký et al (1993a searched for the lowest energy clusters by a self-consistent Hartree-Fock procedure which was able to produce structures in good agreement with the experiments (Alameddin et al, 1992;Ganteför et al, 1990;Ho et al, 1990;Jackschath et al, 1992). They found that the best isomers are planar up to the pentamer, as confirmed by Matulis et al (2003) by density-functional calculations. Santamaria et al (1994) found a planar structure also at N = 6.…”

Section: Noble and Quasi-noble Metal Clustersmentioning

confidence: 63%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,690

1,498

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The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic and kinetic factors in the explanation of the clusters structures which are actually observed in the experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters, and then proceeds with a guideline given by theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, evidencing general trends, describing the methods for modelling the interactions between the elementary cluster constituents, and for the global optimization on the cluster potential energy surface. After that, a chapter on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions, and of melting with its size dependence. The last part is devoted to the growth kinetics of free nanoclusters, and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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“…The 2 2 B is always more low in energie that who the apex atoms mix the car bonding augmented [58]. The autors of the [19] and [40], employed ab initio han been obtained who less estable with 0.05 eV who…”

Section: Neutral Trimer Anions and Cationsmentioning

confidence: 99%

“…the electronic configuration is ' 2 ' 1 1 ( ) ( ) a e where ' 1 a are the combination of three sAOs and ' e is the orbital of le binding [57]. is always more low in energie that 2 1 A , already pex atoms mix the caracter of the p orbital and the bonding augmented [58]. The autors of the [19] and [40], employed ab initio han been obtained who E .…”

Section: Neutral Trimer Anions and Cationsmentioning

confidence: 99%

The Electronic Properties of the Silver Clusters in Gas Phase and Water

Popa¹

2015

IJCTC

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Abstract:En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron affinities and binding energy method employed ab initio and relativystic bases. Are optimization with the following levels of theorie: HF/LANL1MB, HF/LANL2MB, HF/LANL2DZ, B3LYP/LANL1MB, B3LYP/LANL2MB, B3LYP/LANL2DZ, MP2/LANL2DZ, DFT/PBE/SDD and DFT/PBE/3-21G**.

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DFT study of electronic structure and geometry of neutral and anionic silver clusters

Cited by 59 publications

References 40 publications

A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

The Electronic Properties of the Silver Clusters in Gas Phase and Water

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