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

Standard

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

в: Physical Review B - Condensed Matter and Materials Physics, Том 68, № 9, 2003.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Noguera, O, Smirnov, M, Mirgorodsky, P, Merle-Méjean, T, Thomas, P & Champarnaud-Mesjard, JC 2003, 'Ab initio study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass', Physical Review B - Condensed Matter and Materials Physics, Том. 68, № 9. https://doi.org/10.1103/PhysRevB.68.094203

APA

Noguera, O., Smirnov, M., Mirgorodsky, P., Merle-Méjean, T., Thomas, P., & Champarnaud-Mesjard, J. C. (2003). Ab initio study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass. Physical Review B - Condensed Matter and Materials Physics, 68(9). https://doi.org/10.1103/PhysRevB.68.094203

Vancouver

Noguera O, Smirnov M, Mirgorodsky P, Merle-Méjean T, Thomas P, Champarnaud-Mesjard JC. Ab initio study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass. Physical Review B - Condensed Matter and Materials Physics. 2003;68(9). https://doi.org/10.1103/PhysRevB.68.094203

Author

Noguera, O. ; Smirnov, M. ; Mirgorodsky, P. ; Merle-Méjean, T. ; Thomas, P. ; Champarnaud-Mesjard, J. C. / Ab initio study of the polymer molecules (TeO₂)_n as model systems for the local structure in TeO₂ glass. в: Physical Review B - Condensed Matter and Materials Physics. 2003 ; Том 68, № 9.

BibTeX

@article{8e4b168430ad4d8e948b193594895b1f,

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

abstract = "The equilibrium geometry and energy of formation of the polymer molecules (TeO2)n with n=2–6 were studied within the ab initio B3LYP method. For each n greater than 2, several stable conformers were found. They are classified into four homologue series: the cyclic molecules built up of corner-sharing TeO3 pyramids, chain molecules built up of edge-sharing TeO4 units, cyclic molecules built up of edge-sharing TeO4 units, and three-dimensional framework structures built up predominantly of corner-sharing TeO4 units. The latter structures were shown to possess the lowest energy of formation whose limit at n→∞ was found to agree well with the experimental value of the cohesive energy in paratellurite. These molecules could be representative of the local structures in TeO2 glass.",

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

year = "2003",

doi = "10.1103/PhysRevB.68.094203",

language = "English",

volume = "68",

journal = "Physical Review B-Condensed Matter",

issn = "1098-0121",

publisher = "American Physical Society",

number = "9",

}

RIS

TY - JOUR

T1 - Ab initio 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, P.

AU - Merle-Méjean, T.

AU - Thomas, P.

AU - Champarnaud-Mesjard, J. C.

PY - 2003

Y1 - 2003

N2 - The equilibrium geometry and energy of formation of the polymer molecules (TeO2)n with n=2–6 were studied within the ab initio B3LYP method. For each n greater than 2, several stable conformers were found. They are classified into four homologue series: the cyclic molecules built up of corner-sharing TeO3 pyramids, chain molecules built up of edge-sharing TeO4 units, cyclic molecules built up of edge-sharing TeO4 units, and three-dimensional framework structures built up predominantly of corner-sharing TeO4 units. The latter structures were shown to possess the lowest energy of formation whose limit at n→∞ was found to agree well with the experimental value of the cohesive energy in paratellurite. These molecules could be representative of the local structures in TeO2 glass.

AB - The equilibrium geometry and energy of formation of the polymer molecules (TeO2)n with n=2–6 were studied within the ab initio B3LYP method. For each n greater than 2, several stable conformers were found. They are classified into four homologue series: the cyclic molecules built up of corner-sharing TeO3 pyramids, chain molecules built up of edge-sharing TeO4 units, cyclic molecules built up of edge-sharing TeO4 units, and three-dimensional framework structures built up predominantly of corner-sharing TeO4 units. The latter structures were shown to possess the lowest energy of formation whose limit at n→∞ was found to agree well with the experimental value of the cohesive energy in paratellurite. These molecules could be representative of the local structures in TeO2 glass.

UR - http://www.scopus.com/inward/record.url?scp=0242299600&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.68.094203

DO - 10.1103/PhysRevB.68.094203

M3 - Article

AN - SCOPUS:0242299600

VL - 68

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 9

ER -

ID: 73030202