Journal ArticleDOI
Fragmentation of small tin cluster ions (Snx+:x=4–20) in the low-energy collisions with a highly oriented pyrolytic graphite surface
Yutaka Tai,Junichi Murakami,Chiranjib Majumder,Vijay Kumar,Hiroshi Mizuseki,Yoshiyuki Kawazoe +5 more
TLDR
In this paper, a tandem time of flight mass spectrometer for the incident energy range of 0-300 eV was used to investigate the structural similarities among Si, Ge, and Sn clusters in the present size range.Abstract:
Fragmentation of tin cluster ions (Snx+: x=4–20) in the low-energy collisions with a HOPG surface has been investigated by means of a tandem time of flight mass spectrometer for the incident energy range of 0–300 eV. At low incident energies, smaller clusters (x⩽11) fragmented by the atom loss process, whereas larger clusters (x>11) decayed by fission. The favored fragmentation paths were similar to those for Si and Ge cluster ions. The results support the structural similarities among Si, Ge, and Sn clusters in the present size range. The low-energy fragmentation patterns were compared with those obtained from theoretical calculations using generalized gradient approximation (GGA) and the B3PW91 exchange–correlation functional. It has been found that the B3PW91 hybrid functional results are consistent with the experimental observations.read more
Citations
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Journal ArticleDOI
Hot and solid gallium clusters: too small to melt.
TL;DR: Small gallium clusters melt at substantially above the 302.9 K melting point of bulk gallium, in conflict with expectations that they will remain liquid to below 150 K.
Journal ArticleDOI
Structure and Electric Properties of SnN Clusters (N ) 6-20) from Combined Electric Deflection Experiments and Quantum Theoretical Studies
TL;DR: The investigation of the electric susceptibilities at different nozzle temperatures indicates that this is due to the dynamical nature of the tin clusters, which increases with cluster size, and demonstrates the need for stronger cooling of the clusters in future experiments.
Journal ArticleDOI
Reactive scattering of clusters and cluster ions from solid surfaces
Hisato Yasumatsu,Tamotsu Kondow +1 more
TL;DR: In this paper, the authors explain the features of a cluster-impact process by dividing the collision energy into several energy ranges, in each of which a characteristic feature is manifested; high vibrational excitation of fullerenes in the lowest energy range, mechanical bond splitting of I − and a four-centre reaction between N2 and O2 in a higher energy range.
Journal ArticleDOI
Small tin cluster anions: Transition from quasispherical to prolate structures
Esther Oger,Rebecca Kelting,Patrick Weis,Anne Lechtken,Detlef Schooss,Nathan R. M. Crawford,Reinhart Ahlrichs,Manfred M. Kappes +7 more
TL;DR: The structures and energetics of small tin cluster Sn(n)(-) anions up to n=15 were determined by a combination of density-functional theory and three different experimental methods: Ion mobility spectrometry, trapped ion electron diffraction, and collision induced dissociation.
Journal ArticleDOI
Electronic properties for small tin clusters Snn (n ≤ 20) from density functional theory and the convergence toward the solid state
TL;DR: Global minimum structures of neutral tin clusters with up to 20 atoms obtained recently from genetic algorithm simulations within a density‐functional approach were used to evaluate the corresponding electronic properties and are compared with the lighter silicon and germanium clusters.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.