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.
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Official URL: http://dx.doi.org/10.1007/978-981-16-8903-1_18
Abstract
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.
| Item Type: | Conference or Workshop Item (Paper) |
|---|---|
| Uncontrolled Keywords: | error analysis, FTIR analysis, Gausian analysis, raman analysis, structural properties |
| Subjects: | Q Science > QC Physics |
| Divisions: | Science |
| ID Code: | 98741 |
| Deposited By: | Yanti Mohd Shah |
| Deposited On: | 02 Feb 2023 08:09 |
| Last Modified: | 09 Aug 2023 02:24 |
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