Ab-initio study of the electromagnetic response and polarizability properties of carbon chains

M Bianchetti, P F Buonsante, F Ginelli, H E Roman, R A Broglia, F Alasia

Research output: Contribution to journalLiterature review

31 Citations (Scopus)

Abstract

We present the most complete set of calculations to date of the ground state electronic properties and of the optical/UV response function of linear carbon chains C-N, using ab-initio methods based on local density and on time-dependent local density approximations (LDA and TDLDA). Making use of the associated transition densities and wavefunctions we are able to provide microscopic insight into the collectivity of the corresponding plasmon spectrum in terms of correlated particle-hole excitations. From this analysis it is found that the (one-dimensional I-D) delocalization of pi (valence) electrons is responsible for the conspicuous values of the static dipole polarizability and of the high value of the exponent describing its dependence with the number of carbon atoms. Within this framework the electronic structure and linear response function of a carbon ring is also calculated. Although many properties of this function are similar to that associated with linear chains of the same number of atoms, the corresponding polarizabilities differ appreciably, providing a reliable method to distinguish between linear and close structures. The first principle results of the properties or linear carbon chains are compared with both theoretical and experimental results available in the literature, and constitute the basis for a systematic study of these 1-D s p-bonded systems, which have been found to be involved in such seemingly disparate phenomena as fullerene growth mechanism and diffuse interstellar bands. (C) 2002 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)459-513
Number of pages55
JournalPhysics Reports
Volume357
Issue number6
Early online date28 Nov 2001
DOIs
Publication statusPublished - Feb 2002

Keywords

  • density-functional theory
  • electronic-absorption-spectra
  • diffuse interstellar bands
  • random-phase-approximation
  • neon matrices
  • optical-response
  • field-emission
  • polyacetylene chains
  • fullerene nanotubes
  • metal microclusters

Cite this

Bianchetti, M., Buonsante, P. F., Ginelli, F., Roman, H. E., Broglia, R. A., & Alasia, F. (2002). Ab-initio study of the electromagnetic response and polarizability properties of carbon chains. Physics Reports, 357(6), 459-513. https://doi.org/10.1016/S0370-1573(01)00059-X

Ab-initio study of the electromagnetic response and polarizability properties of carbon chains. / Bianchetti, M ; Buonsante, P F ; Ginelli, F ; Roman, H E ; Broglia, R A ; Alasia, F .

In: Physics Reports, Vol. 357, No. 6, 02.2002, p. 459-513.

Research output: Contribution to journalLiterature review

Bianchetti, M, Buonsante, PF, Ginelli, F, Roman, HE, Broglia, RA & Alasia, F 2002, 'Ab-initio study of the electromagnetic response and polarizability properties of carbon chains', Physics Reports, vol. 357, no. 6, pp. 459-513. https://doi.org/10.1016/S0370-1573(01)00059-X
Bianchetti, M ; Buonsante, P F ; Ginelli, F ; Roman, H E ; Broglia, R A ; Alasia, F . / Ab-initio study of the electromagnetic response and polarizability properties of carbon chains. In: Physics Reports. 2002 ; Vol. 357, No. 6. pp. 459-513.
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AB - We present the most complete set of calculations to date of the ground state electronic properties and of the optical/UV response function of linear carbon chains C-N, using ab-initio methods based on local density and on time-dependent local density approximations (LDA and TDLDA). Making use of the associated transition densities and wavefunctions we are able to provide microscopic insight into the collectivity of the corresponding plasmon spectrum in terms of correlated particle-hole excitations. From this analysis it is found that the (one-dimensional I-D) delocalization of pi (valence) electrons is responsible for the conspicuous values of the static dipole polarizability and of the high value of the exponent describing its dependence with the number of carbon atoms. Within this framework the electronic structure and linear response function of a carbon ring is also calculated. Although many properties of this function are similar to that associated with linear chains of the same number of atoms, the corresponding polarizabilities differ appreciably, providing a reliable method to distinguish between linear and close structures. The first principle results of the properties or linear carbon chains are compared with both theoretical and experimental results available in the literature, and constitute the basis for a systematic study of these 1-D s p-bonded systems, which have been found to be involved in such seemingly disparate phenomena as fullerene growth mechanism and diffuse interstellar bands. (C) 2002 Elsevier Science B.V. All rights reserved.

KW - density-functional theory

KW - electronic-absorption-spectra

KW - diffuse interstellar bands

KW - random-phase-approximation

KW - neon matrices

KW - optical-response

KW - field-emission

KW - polyacetylene chains

KW - fullerene nanotubes

KW - metal microclusters

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