Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations

@article{Akola1999PhotoelectronSO,
  title={Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations},
  author={Jaakko Akola and Matti Manninen and Hannu Hakkinen and Uzi Landman and Xi Li and Lai‐Sheng Wang},
  journal={Physical Review B},
  year={1999},
  volume={60}
}
Photoelectron(PES) spectra from aluminum cluster anions, Aln- (12 < n < 15), at various temperature regimes, were studied using ab initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters… 

Tables from this paper

Photoelectron spectroscopy of cold aluminum cluster anions: comparison with density functional theory results.

An analysis of the density of states of representatives of the different structural motifs shows that the electronic structure is strongly influenced by the cluster geometry, and that a clear jelliumlike electron shell structure is present only in some exceptional cases.

Photoelectron spectroscopy and ab initio calculations of small SinSm⁻ (n = 1,2; m = 1-4) clusters.

The results show that the most stable structures of the anionic and neutral SinSm (n = 1,2; m = 1-4) clusters prefer to adopt planar configurations except that the structures of Si2S4(-) andSi2S2 are slightly bent.

Temperature-dependent ionization potential of sodium clusters

The ionization potential of sodium clusters (8 ≤ N ≤ 55) at a finite temperature is studied using density functional theory and ab initio molecular dynamics. The threshold regions of the

Experimental and theoretical investigation of the electronic and geometrical structures of the Au32 cluster.

Photoelectron spectroscopy and theoretical calculations are used to elucidate the structure of the Au?? - cluster. Although density functional calculations suggest that the high symmetry Ih cage

Photoelectron Spectroscopy of Ti-n(-)Clusters (n=1-130)

Photoelectron spectra of cold Tin− anion clusters for n=1–130 were investigated at four detachment photon energies: 532, 355, 266, and 193 nm. Improved spectral resolution provides well-resolved

A photoelectron spectroscopy and ab initio study of B21-: negatively charged boron clusters continue to be planar at 21.

The structures and the delocalized bonding of the two lowest lying isomers of B(21)(-) were found to be similar to those in the two low energy isomers in B(19)(-).

Ab initio absorption spectra of Al n (n=2-13) clusters

We investigate the optical absorption spectra of Al n (n=2-13) clusters using the time-dependent spin-polarized local-density approximation. The overall shapes of the calculated spectra strongly

Relaxation dynamics of magic clusters

Using femtosecond time-resolved two-photon photoemission spectroscopy, relaxation rates of the optically excited states in Al13 ,S i4 , and Au6 clusters are estimated to be 250 fs, 1.2 ps, and about
...

References

SHOWING 1-9 OF 9 REFERENCES

Phys

  • 108, 2545 (1998); ibid., 109, 10180
  • 1998

Phys

  • Rev. Lett. 75, 493
  • 1995

Phys

  • Rep. 95, 167
  • 1983

7165 ͑1978͒. 13 Koopmans' theorem, ⑀ HOM O (N)ϭϪI(N), originally proposed

  • 7165 ͑1978͒. 13 Koopmans' theorem, ⑀ HOM O (N)ϭϪI(N), originally proposed
  • 1884

Phys

  • Rev. B 18, 7165
  • 1978

Phys

  • Rev. B 43, 1993
  • 1991

For the aluminum 3s 2 3p 1 valence electrons, we use s-nonlocal and p-local components with cut-off radii of 2.1 and 2.5 a0, respectively. The KS orbitals are ex

  • Phys. Rev. B
  • 1991

(b) For recent studies of Al clusters using this method see

  • Phys. Rev. B
  • 1993

originally proposed in the context of the Hartree-Fock method, provides often a reasonable estimate for I (within the method), and is in a wide use in quantum chemistry