Static electric polarizabilities of sodium clusters

Moullet, I.; Martins, José Luı́s; Reuse, F.; Buttet, J.

doi:10.1103/physrevb.42.11598

Cited by 51 publications

(45 citation statements)

References 35 publications

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“…But ab initio calculations in the strictest sense, i.e., taking all electrons into account, have only been performed for a few selected cases for the smallest clusters, due to the enormous computational effort that they require. [17][18][19] Taking only the valence electrons into account reduces the complexity considerably, but the expense for searching low-energy configurations in three dimensions [20][21][22][23][24] still grows rapidly with the system size. The largest ab initio studies of sodium clusters to our knowledge are the recent finite-temperature investigations presented in Refs.…”

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confidence: 99%

Ionic and electronic structure of sodium clusters up toN=59

2000

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We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that reproduces important bulk and atomic properties and facilitates structure calculations has been developed. Photoabsorption spectra have been calculated for Na2, Na8, and Na + 9 to Na + 59 . The consistent inclusion of ionic structure considerably improves agreement with experiment. An icosahedral growth pattern is observed for Na + 19 to Na + 59 . This finding is supported by photoabsorption data.

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confidence: 99%

Ionic and electronic structure of sodium clusters up toN=59

2000

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“…Parallel to the jellium model calculations, several DFT and TDDFT based all-electron abinitio and pseudopotential calculations devoted to the ground state and the optical response properties of sodium clusters taking into account the actual geometrical arrangement of the sodium atoms have been reported in the literature [15,16,17,18,19,20,21,22,23,24,25].…”

Section: Introductionmentioning

confidence: 99%

Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

Banerjee

Chakrabarti

Ghanty

2007

The Journal of Chemical Physics

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In this paper we employ all-electron ab-initio time-dependent density functional theory based method to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) C 6 of sodium atom clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder relation. The calculations are carried out with two different exchange-correlation potentials: (i) the asymptotically correct statistical average of orbital potential (SAOP) and (ii) Vosko-Wilk-Nusair representation of exchange-correlation potential within local density approximation. A comparison with the other theoretical results has been performed. We also present the results for the static polarizabilities of sodium clusters and also compare them with other theoretical and experimental results. These comparisons reveal that the SAOP results for C 6 and static polarizability are quite accurate and very close to the experimental results. We examine the relationship between volume of the cluster and van der Waals coefficient and find that to a very high degree of correlation C 6 scales as square of the volume.We also present the results for van der Waals coefficient corresponding to cluster-Ar atom and cluster-N 2 molecule interactions.

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“…in the field of intermolecular forces [16,17], light scattering phenomena [18,19], physics of clusters [20,21], and other more [22], the description of the frequency dependence of a(w) in terms of so-called Cauchy moments S(-2k) (see (3) below) is also of great value since the S(-2k) are related to all oscillator strengthsf, and transition frequencies Woi of the atomic or molecular species, respectively. It has been also shown, that the S(-k) are useful for estimating static second hyperpolarizabilities 7(0; 0, 0, 0) [23].…”

Section: Introductionmentioning

confidence: 99%

Experimental determination of the dispersion in the mean linear dipole polarizability α(ω) of small hydrocarbons and evaluation of Cauchy moments between 325 nm and 633 nm

Hohm

1993

Molecular Physics

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Print) 1362-3028 (Online) Journal homepage: http://www.tandfonline.com/loi/tmph20 Experimental determination of the dispersion in the mean linear dipole polarizability α(ω) of small hydrocarbons and evaluation of Cauchy moments between 325 nm and 633 nm Uwe Hohm To cite this article: Uwe Hohm (1993) Experimental determination of the dispersion in the mean linear dipole polarizability α(ω) of small hydrocarbons and evaluation of Cauchy moments between 325 nm and 633 nm, Molecular Physics, 78:4, 929-941,The frequency dependent linear mean dipole polarizability a(w) of the hydrocarbons CH4, C2H6, C3Hs, n-C4Hl0, C(CH3)4 (neopentane), C2H4, C3H 6, and cyclo-_C3H 6 has been determined by precise measurements of the refractive index in the frequency range between 0.07198116 a.u. (A = 632.990nm) and 0"1401389a.u. (A = 325-130nrn). This is the first experimental determination of a(w) in the UV frequency region of neopentane and cyclopropane. It will be shown, that the uncertainty in the relative dispersion Aa(w)/Aw of c~(w) is mostly determined by the uncertainty in the frequency of the radiation sources used. In addition, Cauchy moments S(-2), S(-4), S(-6), and S(-8) are calculated with an extended numerical procedure from the measured data sets, showing that a simple Gaussian least-squares fit of a(w) in w 2 is not sufficient to obtain S(-2k). In additon, some data of the relative dispersion of the second refractivity virial coefficient of some of these gases are presented.

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Static electric polarizabilities of sodium clusters

Cited by 51 publications

References 35 publications

Ionic and electronic structure of sodium clusters up toN=59

Ionic and electronic structure of sodium clusters up toN=59

Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

Experimental determination of the dispersion in the mean linear dipole polarizability α(ω) of small hydrocarbons and evaluation of Cauchy moments between 325 nm and 633 nm

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