Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass

Standard

Theoretical study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass. / Noguera, O.; Smirnov, M.; Mirgorodsky, A. P.; Merle-Méjean, T.; Thomas, P.; Champarnaud-Mesjard, J. C.

In: Journal of Non-Crystalline Solids, Vol. 345-346, 15.10.2004, p. 734-737.

Research output: Contribution to journal › Conference article › peer-review

Author

Noguera, O. ; Smirnov, M. ; Mirgorodsky, A. P. ; Merle-Méjean, T. ; Thomas, P. ; Champarnaud-Mesjard, J. C. / Theoretical study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass. In: Journal of Non-Crystalline Solids. 2004 ; Vol. 345-346. pp. 734-737.

BibTeX

@article{54c668aa2f2c463d93300388ed2f1f9c,

title = "Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass",

abstract = "Stable (TeO2)n polymers (n < 7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.",

author = "O. Noguera and M. Smirnov and Mirgorodsky, {A. P.} and T. Merle-M{\'e}jean and P. Thomas and Champarnaud-Mesjard, {J. C.}",

year = "2004",

month = oct,

day = "15",

doi = "10.1016/j.jnoncrysol.2004.08.192",

language = "English",

volume = "345-346",

pages = "734--737",

journal = "Journal of Non-Crystalline Solids",

issn = "0022-3093",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass

AU - Noguera, O.

AU - Smirnov, M.

AU - Mirgorodsky, A. P.

AU - Merle-Méjean, T.

AU - Thomas, P.

AU - Champarnaud-Mesjard, J. C.

PY - 2004/10/15

Y1 - 2004/10/15

N2 - Stable (TeO2)n polymers (n < 7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.

AB - Stable (TeO2)n polymers (n < 7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.

UR - http://www.scopus.com/inward/record.url?scp=9544230712&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2004.08.192

DO - 10.1016/j.jnoncrysol.2004.08.192

M3 - Conference article

AN - SCOPUS:9544230712

VL - 345-346

SP - 734

EP - 737

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

SN - 0022-3093

T2 - Physics of Non-Crystalline Solids 10

Y2 - 15 October 2004 through 15 October 2004

ER -

ID: 73028368