Photoelectron investigations and density functional calculations of anionic Sb<i>n</i>− and Bi<i>n</i>− clusters

Gausa, Michael; Kaschner, R.; Seifert, Gotthard; Faehrmann, J.; Lutz, H. O.; Meiwes‐Broer, Karl‐Heinz

doi:10.1063/1.471733

Cited by 69 publications

(64 citation statements)

References 38 publications

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“…32 The results of coupled-cluster and density functional calculations have been compared for Bi 3 , 33 but almost all recent theoretical work on Bi n clusters and their ions have used DF methods. The most extensive include Sb − n and Bi − n to n = 13, 34 Bi n and Bi + n to n = 24, 35 Bi n and Bi − n to n = 13, 36 Bi n to n = 14, 37 and Bi + n to n = 14. 38 The DF/MD calculations for neutral Bi clusters and liquid Bi described here are the most extensive parameter-free calculations yet performed on either system, and we focus on the structures and dynamical properties.…”

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confidence: 99%

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Akola

Atodiresei

Kalikka

et al. 2014

The Journal of Chemical Physics

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature J. Chem. Phys. 130, 194505 (2009) Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi n clusters of 0.3-0.5 eV/atom. © 2014 AIP Publishing LLC.

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confidence: 99%

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Akola

Atodiresei

Kalikka

et al. 2014

The Journal of Chemical Physics

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“…The pentaphosphole anion P 5 − favors planar D 5h geometry [50] while the most stable structure of P 5 + is square-pyramidal [51]. The negatively charged pentamers Sb 5 and Bi 5 are planar rings [52,53].…”

Section: Large Monocyclic Rings Tend To Transform Into Polycylic Strumentioning

confidence: 98%

Orbitals in Inorganic Chemistry: Metal Rings and Clusters, Hydronitrogens, and Heterocyles

Inagaki

2009

Topics in Current Chemistry

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A chemical orbital theory is useful in inorganic chemistry. Some applications are described for understanding and designing of inorganic molecules. Among the topics included are: (1) valence electron rules to predict stabilities of three- and four-membered ring metals and for those of regular octahedral M(6) metal clusters solely by counting the number of valence electrons; (2) pentagon stability (stability of five- relative to six-membered rings in some classes of molecules), predicted and applied for understanding and designing saturated molecules of group XV elements; (3) properties of unsaturated hydronitrogens N( m )H( n ) in contrast to those of hydrocarbons C( m )H( n ); (4) unusually short nonbonded distances between metal atoms in cyclic molecules.

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“…1991;Cha et al . 1992;Gausa et al . 1996) is irradiated by a focused, high intensity, femtosecond laser beam.…”

Section: Methodsmentioning

confidence: 99%

Excitation of Heavy Metal Clusters by Strong fs Laser Pulses

Teuber¹,

Döppner²,

Schumacher³

et al. 1999

Aust. J. Phys.

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The excitation of neutral platinum and lead clusters by intense femtosecond laser pulses is studied by time-of-flight spectroscopy. Clusters are completely destroyed when interacting in the high intensity region of the laser focus. Moreover, highly charged atomic ions with up to 20 charges are detected under special pulse conditions. The atomic ion distribution shows a pronounced dependence on the chosen pulse width, suggesting that multi-plasmon excitations are responsible for the high charge states measured. The Coulomb explosion of a metal sphere is simulated under tunneling ionisation conditions. The calculated optical response of such a cluster within the framework of the random phase approximation agrees well with the experimental observations.

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Photoelectron investigations and density functional calculations of anionic Sbn− and Bin− clusters

Cited by 69 publications

References 38 publications

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Orbitals in Inorganic Chemistry: Metal Rings and Clusters, Hydronitrogens, and Heterocyles

Excitation of Heavy Metal Clusters by Strong fs Laser Pulses

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