Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties
Апстракт
A promising lithium-indium-oxide (LiInO2) wide band-gap semiconductor for scintillating detection, photoluminescence, and photocatalysis [1-3] was prepared by a mechanochemical solid-state synthetic procedure that can be found elsewhere [3]. Its structure and morphology were investigated by using X-ray diffraction (XRD), scanning electron microscopy (SEM), and Raman spectroscopy. SEM images show agglomerates of relatively uniform size of around 300 nm spherical-shaped particles of LiInO2 powder, while the XRD pattern confirmed the formation of the nanocrystalline tetragonal structure withamdI /41 space group (no. 141) symmetry. Detailed vibration analysis, together with the assignments of the band modes, was performed through the best-fit match of the experimental and density functional theory (DFT) calculated Raman spectrum. Geometry optimizations and vibrational frequencies calculations were conducted using B97-1 functional correlation [4] and LanL2DZ was used as a basis set.
Извор:
27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary, 2021, 362-362Издавач:
- Szeged : University of Szeged
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200125 (Универзитет у Новом Саду, Природно-математички факултет) (RS-MESTD-inst-2020-200125)
Колекције
Институција/група
VinčaTY - CONF AU - Vigi, Robert AU - Đačanin Far, Ljubica AU - Lukić-Petrović, Svetlana AU - Ivetić, Tamara PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11430 AB - A promising lithium-indium-oxide (LiInO2) wide band-gap semiconductor for scintillating detection, photoluminescence, and photocatalysis [1-3] was prepared by a mechanochemical solid-state synthetic procedure that can be found elsewhere [3]. Its structure and morphology were investigated by using X-ray diffraction (XRD), scanning electron microscopy (SEM), and Raman spectroscopy. SEM images show agglomerates of relatively uniform size of around 300 nm spherical-shaped particles of LiInO2 powder, while the XRD pattern confirmed the formation of the nanocrystalline tetragonal structure withamdI /41 space group (no. 141) symmetry. Detailed vibration analysis, together with the assignments of the band modes, was performed through the best-fit match of the experimental and density functional theory (DFT) calculated Raman spectrum. Geometry optimizations and vibrational frequencies calculations were conducted using B97-1 functional correlation [4] and LanL2DZ was used as a basis set. PB - Szeged : University of Szeged C3 - 27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary T1 - Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties SP - 362 EP - 362 UR - https://hdl.handle.net/21.15107/rcub_vinar_11430 ER -
@conference{ author = "Vigi, Robert and Đačanin Far, Ljubica and Lukić-Petrović, Svetlana and Ivetić, Tamara", year = "2021", abstract = "A promising lithium-indium-oxide (LiInO2) wide band-gap semiconductor for scintillating detection, photoluminescence, and photocatalysis [1-3] was prepared by a mechanochemical solid-state synthetic procedure that can be found elsewhere [3]. Its structure and morphology were investigated by using X-ray diffraction (XRD), scanning electron microscopy (SEM), and Raman spectroscopy. SEM images show agglomerates of relatively uniform size of around 300 nm spherical-shaped particles of LiInO2 powder, while the XRD pattern confirmed the formation of the nanocrystalline tetragonal structure withamdI /41 space group (no. 141) symmetry. Detailed vibration analysis, together with the assignments of the band modes, was performed through the best-fit match of the experimental and density functional theory (DFT) calculated Raman spectrum. Geometry optimizations and vibrational frequencies calculations were conducted using B97-1 functional correlation [4] and LanL2DZ was used as a basis set.", publisher = "Szeged : University of Szeged", journal = "27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary", title = "Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties", pages = "362-362", url = "https://hdl.handle.net/21.15107/rcub_vinar_11430" }
Vigi, R., Đačanin Far, L., Lukić-Petrović, S.,& Ivetić, T.. (2021). Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties. in 27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary Szeged : University of Szeged., 362-362. https://hdl.handle.net/21.15107/rcub_vinar_11430
Vigi R, Đačanin Far L, Lukić-Petrović S, Ivetić T. Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties. in 27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary. 2021;:362-362. https://hdl.handle.net/21.15107/rcub_vinar_11430 .
Vigi, Robert, Đačanin Far, Ljubica, Lukić-Petrović, Svetlana, Ivetić, Tamara, "Combined experimental and DFT study of lithium-indium-oxide structure and vibrational properties" in 27th International Symposium on Analytical and Environmental Problems : Proceedings; November 22-23, 2021; Szeged, Hungary (2021):362-362, https://hdl.handle.net/21.15107/rcub_vinar_11430 .