Experimental study of the transition from van der Waals, over covalent to metallic bonding in mercury clusters

Haberland, Hellmut; Kornmeier, Hans; Langosch, H.; Oschwald, Michael; Tanner, Gregor

doi:10.1039/ft9908602473

Cited by 114 publications

(76 citation statements)

References 34 publications

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“…There is the singularity in size dependence of a value at n῎12. This fact indicated that Hg 12 Ag ῌ is relatively stable. It may be understood as due to its icosahedron structure.…”

Section: Lifetime Distributionmentioning

confidence: 81%

The Lifetime Distribution of Cluster Ions from Sputtering Ion Source

Satoh

Ito

Sakae³

et al. 2003

J. Mass Spectrom. Soc. Jpn.

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The lifetime distribution of silver and mercury῍silver binary cluster ions from a sputtering ion source was investigated. The cluster ions were produced by 10 keV Xe ion bombardment on a mercury῍silver amalgam for mercury῍silver binary clusters, and a silver plate for silver clusters. The fragmentation rates were obtained from experimental data at several positions of the mass spectrometer. The lifetime distribution was calculated using fragmentation rates. The distribution was found to be rather power functional than exponential, because of the wide distribution of lifetimes for cluster ions. The cluster ion, Hg12Ag ῌ , which might have an icosahedron structure turned out to be more stable than neighboring clusters.

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“…There is the singularity in size dependence of a value at n῎12. This fact indicated that Hg 12 Ag ῌ is relatively stable. It may be understood as due to its icosahedron structure.…”

Section: Lifetime Distributionmentioning

confidence: 81%

The Lifetime Distribution of Cluster Ions from Sputtering Ion Source

Satoh

Ito

Sakae³

et al. 2003

J. Mass Spectrom. Soc. Jpn.

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“…However, for mercury an expansion of the total energy converges only slowly [6]. This is due to the changing character of the Hg-Hg bond in mercury, which for the dimer is indeed vdW-like, but becomes progressively more covalent as the number of atoms increases and metallic in the case of the bulk [19]. Thus the bond length in the solid is 3.00Å, considerably shorter than in the dimer (3.69Å), and already on the repulsive part of the two-body potential where higher than 2-body effects become important [10].…”

Section: Explicit Treatment Of Electronic Correlation a Methods mentioning

confidence: 97%

Lattice structure of mercury: Influence of electronic correlation

et al. 2006

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Mercury condenses at 233K into the rhombohedral structure with an angle of 70.53o . Theoretical predictions of this structure are difficult. While a Hartree-Fock treatment yields no binding at all, density-functional (DFT) approaches with gradient-corrected functionals predict a structure with a significantly too large lattice constant and an orthorhombic angle of about 60 o , which corresponds to an fcc structure. Surprisingly, the use of the simple LDA functional yields the correct structure and lattice constants in very good agreement with experiment; relativistic effects are shown to be essential for reaching this agreement. In addition to DFT results, we present a wavefunction-based correlation treatment of mercury and discuss in detail the effects of electron correlation on the lattice parameters of mercury including d-shell correlation and the influence of three-body terms in the many-body decomposition of the interatomic correlation energy. The lattice parameters obtained with this scheme at the coupled cluster level of theory, CCSD(T), agree within 1.5% with the experimental values. We further present the bulk modulus calculated within the wavefunction approach, and compare to LDA and experimental values.

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“…11,12 While fully metallic behavior in Hg clusters occurs free clusters of 70 ͑Refs. 13, 14͒ to 110 atoms in size, 15 corresponding to a coordination number of 9-20, 16 the deviation from nonmetallic behavior and the transition toward metallic behavior begins at a coordination number of about 6. [11][12][13][14] For Cs, the critical coordination number in the bulk expanded fluid is seen to be about 3, 9 which has also been proposed as the critical coordination number for Cs overlayers on GaAs.…”

Section: Introductionmentioning

confidence: 99%

The influence of both coordination number and lattice constant on the nonmetal to metal transition

Yakovkin

Dowben

2000

The Journal of Chemical Physics

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We show that both coordination and lattice constant can have an important influence on the nonmetal to metal transition and the two parameters are not easily separated. Using example theoretical calculations for barium, we provide a compelling case that atomic coordination is a critical factor in determining the critical lattice constant for the nonmetal to metal transition. A comparison between the nonmetal to metal transition three-dimensional and two-dimensional systems is not possible on the basis of the atomic coordination alone. This is discussed in the context of a comparison of the available experimental data for both elemental expanded fluids ͑three-dimensional͒ and overlayers ͑quasi-two-dimensional͒.

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Experimental study of the transition from van der Waals, over covalent to metallic bonding in mercury clusters

Cited by 114 publications

References 34 publications

The Lifetime Distribution of Cluster Ions from Sputtering Ion Source

The Lifetime Distribution of Cluster Ions from Sputtering Ion Source

Lattice structure of mercury: Influence of electronic correlation

The influence of both coordination number and lattice constant on the nonmetal to metal transition

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