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Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis

The structural glass system of lithium-niobium-calcium tellurite glass TeO2 + Li2O + Nb2O5 + CaO + NiO was drawn by using GaussView where the bond length and angle need to be set correctly by referring the values on earlier researches. The wavenumber of FTIR spectrum for TeO2, Nb2O5, Li2O, CaO and N...

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Main Authors: Samsul Kamal, Farisya Nadira, Hasim, Nurhafizah, Ahmad, Nur Hidayah, Adnan, Nurul Nadia
Format: Conference or Workshop Item
Published: 2022
Subjects:
QC Physics
Online Access:http://eprints.utm.my/id/eprint/98741/
http://dx.doi.org/10.1007/978-981-16-8903-1_18
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spelling my.utm.987412023-08-09T02:24:37Z http://eprints.utm.my/id/eprint/98741/ Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis Samsul Kamal, Farisya Nadira Hasim, Nurhafizah Ahmad, Nur Hidayah Adnan, Nurul Nadia QC Physics The structural glass system of lithium-niobium-calcium tellurite glass TeO2 + Li2O + Nb2O5 + CaO + NiO was drawn by using GaussView where the bond length and angle need to be set correctly by referring the values on earlier researches. The wavenumber of FTIR spectrum for TeO2, Nb2O5, Li2O, CaO and NiO were 246 cm−1, 885 cm−1, 1127 cm−1, 372 cm−1 and 804 cm−1 respectively. Highest Raman intensity is obtained in TeO2, Nb2O5, Li2O, CaO and NiO at wavenumber of 942 cm−1, 1012 cm−1, 867 cm−1, 372 cm−1 and 804 cm−1 respectively. Gaussian error analysis is discussed in this paper as combined structure cannot be optimized and run completely in Gaussian09W. Error such as convergence failure, missing bond and files error are discovered when running whole glass structure. These errors were not found if single molecule is run in Gaussian. 2022-06 Conference or Workshop Item PeerReviewed Samsul Kamal, Farisya Nadira and Hasim, Nurhafizah and Ahmad, Nur Hidayah and Adnan, Nurul Nadia (2022) Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis. In: 7th International Conference on the Applications of Science and Mathematics, SCIEMATHIC 2021, 27 October 2021 - 28 October 2021, Virtual, Online. http://dx.doi.org/10.1007/978-981-16-8903-1_18
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QC Physics
spellingShingle QC Physics
Samsul Kamal, Farisya Nadira
Hasim, Nurhafizah
Ahmad, Nur Hidayah
Adnan, Nurul Nadia
Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
description The structural glass system of lithium-niobium-calcium tellurite glass TeO2 + Li2O + Nb2O5 + CaO + NiO was drawn by using GaussView where the bond length and angle need to be set correctly by referring the values on earlier researches. The wavenumber of FTIR spectrum for TeO2, Nb2O5, Li2O, CaO and NiO were 246 cm−1, 885 cm−1, 1127 cm−1, 372 cm−1 and 804 cm−1 respectively. Highest Raman intensity is obtained in TeO2, Nb2O5, Li2O, CaO and NiO at wavenumber of 942 cm−1, 1012 cm−1, 867 cm−1, 372 cm−1 and 804 cm−1 respectively. Gaussian error analysis is discussed in this paper as combined structure cannot be optimized and run completely in Gaussian09W. Error such as convergence failure, missing bond and files error are discovered when running whole glass structure. These errors were not found if single molecule is run in Gaussian.
format Conference or Workshop Item
author Samsul Kamal, Farisya Nadira
Hasim, Nurhafizah
Ahmad, Nur Hidayah
Adnan, Nurul Nadia
author_facet Samsul Kamal, Farisya Nadira
Hasim, Nurhafizah
Ahmad, Nur Hidayah
Adnan, Nurul Nadia
author_sort Samsul Kamal, Farisya Nadira
title Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
title_short Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
title_full Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
title_fullStr Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
title_full_unstemmed Structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
title_sort structural properties of lithium-niobium-calcium tellurite glass doped with nickel oxide: computational analysis
publishDate 2022
url http://eprints.utm.my/id/eprint/98741/
http://dx.doi.org/10.1007/978-981-16-8903-1_18
_version_ 1775621954358738944
score 13.211869

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