Electron-gas clusters: the ultimate jellium model

Koskinen, M.; Lipas, P.O.; Manninen, M.

doi:10.1007/bf01745532

Cited by 105 publications

(117 citation statements)

References 43 publications

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“…8(g), δE SJM−DF T (N ) for N = 40 is negative. Therefore, based on the definition of the magic number given in equation (7), N = 40 is not a magic number in SJM-DFT. However, N = 40 may be a magic number in S'JM-DFT and FP-DFT although δE F P −DF T (40) has a small positive value.…”

Section: E Improvement Of the Magic Number Description For Nan Clustmentioning

confidence: 99%

“…In model-based studies of Na N , the N -dependent cluster stability was evaluated based on the shell correction energy, curvature of the sum of the electronic eigenvalues, and total energy 5,6,7,8,9,10,11,12,13,14,15 . For the evaluation of the N -dependent total energy, a semi-quantitative comparison with the peak intensity I(N ) in the experimental abundance spectra 16 was also carried out.…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75

Itoh

Kumar

Adschiri³

et al. 2009

The Journal of Chemical Physics

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The geometric and electronic structures of NaN , CuN , and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2 ≤ N ≤ 75. A remarkable similarity is observed between the optimized geometric structures of alkali and noble metal clusters over all of the calculated cluster sizes N . The most stable structures are the same for the three different metal clusters for approximately half the cluster sizes N considered in this study. Even if the most stable structures are different, the same types of structures are obtained when the meta-stable structures are also considered. For all of the three different metal clusters, the cluster shapes change in the order of linear, planar, opened, and closed structures with increasing N . This structural type transition leads to a deviation from the monotonic increase in the volume with N . A remarkable similarity is also observed for the N dependence of the cluster energy E(N ) for the most stable geometric structures. The amplitude of this energy difference is larger in the two noble metal clusters than in the alkali metal cluster. This is attributed to the contribution of d electrons to the bonds. The magic number is defined in the framework of total energy calculations for the first time. In the case of NaN , a semi-quantitative comparison between the experimental abundance spectra (Knight et al., Phys. Rev. Lett. 52, 2141Lett. 52, (1984) and the total energy calculations is carried out. The changing aspect of the Kohn-Sham eigenvalues from N = 2 to N = 75 is presented for the three different metal clusters. The feature of the bulk density of states already appears at N = 75 for all of three clusters. With increasing N , the HOMO-LUMO gap clearly exhibits an odd-even alternation and converges to 0. Although there is a similarity in the N dependence of the HOMO-LUMO gap between the three metal clusters, it is much stronger between the two noble metal clusters. The growth aspect of the d band below the Fermi level of the noble metal clusters with increasing N is presented. A good correspondence is observed in the d characteristic of the electronic states between the cluster composed of 75 atoms and the bulk metal. The similarities observed in the N dependence of the geometric structures and E(N )s originate from the similarity in that of the electronic structures.

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Section: E Improvement Of the Magic Number Description For Nan Clustmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75

Itoh

Kumar

Adschiri³

et al. 2009

The Journal of Chemical Physics

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“…The s electrons organize into global shells, resulting in electronic "magic numbers" when shells are filled. Magic numbers at 2,8,18,20,34,40,58, . .…”

Section: Introductionmentioning

confidence: 99%

Electronic shell structure and chemisorption on gold nanoparticles

et al. 2011

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We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based simulated annealing. Cluster geometries are found to distort considerably, creating large band gaps at the Fermi level. For up to 200 atoms we consider structures generated with a simple EMT potential and clusters based on cuboctahedra and icosahedra. All types of cluster geometry exhibit jelliumlike electronic shell structure. We calculate adsorption energies of several atoms on the cuboctahedral clusters. Adsorption energies are found to vary abruptly at magic numbers. Using a Newns-Anderson model we find that the effect of magic numbers on adsorption energy can be understood from the location of adsorbate-induced states with respect to the cluster Fermi level.

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“…[5,6] and references therein). Most of the studies concerned the properties of ground states and simulation of the mass spectra [11,12,5,13]. Recently, the emphasis has moved more into describing the dynamical processes (e.g.…”

Section: Introductionmentioning

confidence: 99%

Valence photoionization of free, neutral, and size-varied alkali metal clusters

Jänkälä

Mikkelä

Huttula

2011

J. Phys. B: At. Mol. Opt. Phys.

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.Valence photoionization of free, neutral, and size-varied alkali metal clustersTo cite this version: Abstract. Valence photoelectron spectra of free, neutral, and size varied K and Rb alkali metal clusters are studied. The experimental spectra are simulated with jellium model based calculations with and without inclusion of dipole matrix elements and continuum wave functions. The simple jellium model used is found to provide good qualitative correspondence with the experimental results. It is shown that the dipole matrix elements provide a remarkable improvement to the standard density of states approach in understanding the photoelectron spectra of small to medium size metal clusters.

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Electron-gas clusters: the ultimate jellium model

Cited by 105 publications

References 43 publications

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75

Electronic shell structure and chemisorption on gold nanoparticles

Valence photoionization of free, neutral, and size-varied alkali metal clusters

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