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Titolo: Frequencydependent polarizability of boron nitride nanotubes: A theoretical study
Autore: Kongsted, J; Osted, A; Jensen, L; Astrand, PO; Mikkelsen, KV;
 Indirizzi:
 Univ Groningen, Ctr Mat Sci, NL9749 AG Groningen, Netherlands Univ Groningen Groningen Netherlands NL9749 AG G Groningen, Netherlands Univ Copenhagen, HC Orsted Inst, Dept Chem, DK2100 Copenhagen O, Denmark Univ Copenhagen Copenhagen Denmark O Chem, DK2100 Copenhagen O, Denmark Riso Natl Lab, Dept Mat Res, DK4000 Roskilde, Denmark Riso Natl Lab Roskilde Denmark DK4000 at Res, DK4000 Roskilde, Denmark
 Titolo Testata:
 JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 42,
volume: 105,
anno: 2001,
pagine: 10243  10248
 SICI:
 15206106(20011025)105:42<10243:FPOBNN>2.0.ZU;28
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 NONLINEAROPTICALPROPERTIES; BCN; WALL CARBON NANOTUBES; ELECTRONICPROPERTIES; MOLECULAR POLARIZABILITY; MAGNETICPROPERTIES; INTERACTIONMODEL; MATERIALS SCIENCE; ATOMICSTRUCTURE; RESPONSE THEORY;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 89
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Jensen, L Univ Groningen, Ctr Mat Sci, Nijenborgh 4, NL9749 AG Groningen,Netherlands Univ Groningen Nijenborgh 4 Groningen Netherlands NL9749 AG ds



 Citazione:
 J. Kongsted et al., "Frequencydependent polarizability of boron nitride nanotubes: A theoretical study", J PHYS CH B, 105(42), 2001, pp. 1024310248
Abstract
In the present work, we have calculated the static and frequencydependentpolarizability tensors for a series of singlewalled boron nitride nanotubes and compared them with corresponding results for carbon nanotubes. The calculations have been performed by employing a dipoledipole interaction model based on classical electrostatics and an Unsold dispersion formula. In comparison, we have carried out ab intio calculations at the SCF level of the static polarizability of the smaller nanotubes with the STO3G basis set. For the frequencydependent polarizability Of C60, we found excellent agreement among the most accurate SCF calculations in the literature, the interaction model, and experimental results. In particular, the frequency dependence is modeled accurately indicating that the interaction model is a useful tool for studying the frequency dependence of materials. For the nanotubes, we observe the same trends in the interaction model and in the SCF STO3G results when the number of atoms is increased. However, the values obtained with the interaction model are about 100% larger than the corresponding SCF STO3G results, due to the small size of the STO3G basis set. We also find that the boron nitride nanotubes have smaller magnitudes of the polarizability tensor components than the corresponding components for the carbon nanotubes with the same geometry and number of atoms. Furthermore, we find that the geometry of the tube has a large influence on the anisotropy ofthe polarizability components, whereas the mean polarizability remains almost unaffected when the geometrical configuration is modified. Finally, we observe a relatively small frequency dependence of the polarizability tensor of BN nanotubes.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/11/20 alle ore 12:04:33