First principles study of vibrational dynamics of ceria-titania hybrid clusters

Majid, Abdul; Bibi, Maryam

doi:10.1007/s11051-017-3823-9

J Nanopart Res

2017

DOI: 10.1007/s11051-017-3823-9

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First principles study of vibrational dynamics of ceria-titania hybrid clusters

Abdul Majid

Maryam Bibi

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Cited by 8 publications

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“…However, the calculated and experimental ndings are within 15% of each other in the intermediate energy range, while the calculated results are higher than the experimental values in the lower energy range.The vibrational modes of Ti 9 O 18 and Ti 28 O 56 clusters were calculated in this study. Except for Ti 2 O 4 spectral investigation(Majid and Bibi 2017), none of the above physical attributes have been explored by any other researcher.Because there are multiple coordinates of Ti (1Ti, 2Ti, 3Ti....) for any given cluster size, we have 74 modes of vibration in Ti 9 O 18 clusters, the majority of which are different from Ti 2 O 4 due to different structures.…”

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Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

Kakil

Abdullah

2022

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The structural and electronic properties of pure and nitrogen-doped TiO 2 nanoclusters are investigated using density functional theory (DFT) with vibrational modes. We performed numerical simulation using two methods based on theories at the Quantum Espresso/PBE and Gaussian/B3LYP/631G (d) levels. The properties of a single nitrogen-doped (TiO 2 ) n nanocluster are also computed in this study. In both cases, interstitial and substitutional Nitrogen doping at all accessible sites was examined. For the experiment, Supersonic Cluster Beam Deposition (SCBD) was used to create pure and nitrogen-doped TiO 2 lms of nanocluster assemblies. Atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), UV-Vis spectroscopy, and Raman techniques were used to characterize these samples. The binding energies (Np, O2s, Ti 2p1/2, and Ti 2p3/2) of N-doped TiO 2 were estimated using XPS spectral results. The UV-Vis measurement con rmed the previously stated reasoning about the quantum size effect on the band gap of the pure and nitrogen doped TiO 2 nanocluster. The theoretical vibrational modes frequencies are calculated using the B3LYP/6-31G (d) functional via the Gaussian16 code's implementation algorithm. The good agreement between simulation and experimental results implies that a signi cant advantage of interstitial over substitutional positions. N-O vibration modes appeared in interstitial doped TiO 2 , and each vibration was dependent on a different cluster structure.

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Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

Kakil

Abdullah

2022

Opt Quant Electron

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First‐principles study of vibrational properties of TiSiO₄ clusters

Majid

Batool

Khan

et al. 2019

Int J of Quantum Chemistry

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First‐principles calculations were performed to investigate the vibrational properties of monomers and dimers of titania, silica, and titania‐silica hybrid clusters. Density functional theory‐based formulism was employed to optimize the geometry at the B3LYP level and calculate the infrared and Raman spectra of the clusters by using the GGA‐PBE exchange‐correlation functional. It was found that the vibrational spectra of Ti2O4, Si2O4, and TiSiO4 hybrid clusters provide fingerprint information about structures and structural transitions during the formation of cluster structures. In the case of Si2O4 the mode at 410 cm−1 exhibited the largest vibration of Si atoms, whereas in the case of Ti2O4 the mode at 442 cm−1 exhibited the largest vibration of Ti atoms. The hybrid cluster TiSiO4 was structured using two different methods to explore the effects of starting geometry on the structures and vibrational modes of the clusters. The structural properties of the clusters remained unchanged but vibrational modes were found to be different. It is found that Si shows notable vibrations, but the metal atom Ti merely shows any vibration in the case of TiSiO4 hybrid clusters. The low and intermediate frequency modes were stiffened, whereas the three highest frequency modes were softened when the starting geometry of the hybrid clusters was changed from Si2O4 to Ti2O4.

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Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study

et al. 2019

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First principles study of vibrational dynamics of ceria-titania hybrid clusters

Cited by 8 publications

References 29 publications

Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

First‐principles study of vibrational properties of TiSiO₄ clusters

Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study

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First principles study of vibrational dynamics of ceria-titania hybrid clusters

Cited by 8 publications

References 29 publications

Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

Theoretical and experimental investigation of the electronic and optical properties of pure and interstitial nitrogen -doped (TiO2)n cluster

First‐principles study of vibrational properties of TiSiO4 clusters

Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study

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First‐principles study of vibrational properties of TiSiO₄ clusters