Optical response of doped S1-electron metal clusters

Dahlseid, Tina A.; Koretsky, Geoffrey M.; Pollack, Stuart; Wang, C. R. Chris; Hunter, Joanna M.; Alameddin, George; Cameron, Douglas; Liu, Shengzhong; Kappes, Manfred M.

doi:10.1007/3-540-55625-7_29

Cited by 3 publications

(2 citation statements)

References 10 publications

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“…There are no coefficients greater than 0.15 for the F atom in any of these wave functions for any of the isomers. The occupied MO's for the isomers which do have coefficients greater than 0.15 on the F atom are MO 1 (the F Is orbital) and MO's 11-14 (MO 18 is the HOMO). The eigenvalues for MO's 11-14 are related to the number of Li's close to the F atom.…”

Section: Resultsmentioning

confidence: 99%

“…The simple spectra observed for Na9X have been interpreted in terms of a relatively high-symmetry structure with a centrally located impurity. 18 This assumption has some precedent, having also been applied in density functional calculations to Cs"019 and in RPA calculations to bimetallic clusters containing one s2 electron metal atom.20 On the other hand, while the set of bulk data points is quite limited due to the extreme corrosivity of this system, Li/LiF is thought to have one of the highest consolute temperatures among alkali/alkali halide mixtures, and as a result, homogeneous mixtures are difficult to prepare even in the melt.3-4 Consequently, one might expect a minimum energy (vibrationless) cluster structure, albeit with 10 atoms, to manifest segregation.…”

Section: Introductionmentioning

confidence: 99%

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Impurity Doping of a Simple Metal Cluster: An Ab Initio Study of Li9F

Dahlseid¹,

Pople²,

Ratner³

et al. 1994

J. Phys. Chem.

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The ground-state properties of the doped alkali-metal cluster, LigF, have been investigated using extended basis Hartree-Fock calculations. Six isomers were found. The excited states of the isomers were modeled via configuration-interaction singles (CIS). Differences between the optical response of the isomers with an external fluorine and with an internal fluorine were found. Comparisons are also made between the CIS results for the isomers of LigF and the homogeneous clusters, Lis and Lig+. The ground-state studies show that the metallic Lis core is resistant to substantial modification; the added LiF modifies the geometry and the symmetry in all six isomers, but the frontier molecular orbital structure is only slightly changed from the parent Lis cluster.All six isomers found are substantially noncentrosymmetric. The reduced symmetry permits optical absorption at many more frequencies than can be seen in the more highly symmetric Lis or Lis+ parents, but the overall spectral pattern is very similar.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Impurity Doping of a Simple Metal Cluster: An Ab Initio Study of Li9F

Dahlseid¹,

Pople²,

Ratner³

et al. 1994

J. Phys. Chem.

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Atomic and electronic structure of Na10K10Cs n clusters

Bol

Alonso

López

et al. 1994

Z Phys D - Atoms, Molecules and Clusters

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Atomic structure and collective excitations of medium size NanKm clusters

Bol

Martín

López

et al. 1993

Z Phys D - Atoms, Molecules and Clusters

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Abstract. Density functional theory is used to study the atomic and electronic structure of NanK m clusters with up to seventy atoms. The simplifying approximation has been made of replacing the external potential of the ionic background by its spherical average about the cluster centre in the iterative process of solving the Kohn-Sham equations for each geometry tested. The search for the equilibrium geometry is performed by employing steepest descent and simulated annealing techniques. We have found segregation of K to the surface and when the cluster is large enough, a neat stratification of K and Na shells. Those effects (segregation and stratification) do not perturb the electronic magic numbers well known for pure alkali metal clusters. Our results for the atomic structure are rather similar to those reported earlier for NanCsn clusters. We have also studied in a selected case, Naz0Cs20 , the dependence of the collective electronic excitation spectrum on the segregation and other geometric characteristics of the cluster.

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Optical response of doped S1-electron metal clusters

Cited by 3 publications

References 10 publications

Impurity Doping of a Simple Metal Cluster: An Ab Initio Study of Li9F

Impurity Doping of a Simple Metal Cluster: An Ab Initio Study of Li9F

Atomic and electronic structure of Na10K10Cs n clusters

Atomic structure and collective excitations of medium size NanKm clusters

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