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3 article(s) from Nolan, Michael

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

Arbresha Muriqi and
Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

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Figure 1: The plotted ligand loss reactions of TiCl₄ on the anatase/rutile TiO₂ surfaces. Optimised atomic st...

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Figure 2: Schematic representation of titanicone MLD using titanium tetrachloride (TiCl₄) as inorganic precur...

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Figure 3: Optimised atomic structure of a) anatase TiCl₃–EG, b) anatase TiCl₃–GL, c) anatase TiCl₂–EG, d) ana...

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Figure 4: Optimised atomic structure of a) upright and flat EG on the anatase 2TiCl₃, b) upright and flat GL ...

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Figure 5: Schematic representation of ligand loss reactions of tetrakis(dimethylamido)titanium (Ti(DMA)₄) ino...

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Figure 6: The plotted ligand loss reactions of Ti(DMA)₄ on the anatase/rutile TiO₂ surface and Al₂O₃ surface....

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Figure 7: Optimised atomic structure of a) anatase TiDMA–EG, b) anatase TiDMA–GL, c) rutile TiDMA–EG, d) ruti...

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Figure 8: Optimised atomic structure of a) upright and flat EG on the anatase–2TiDMA, b) upright and flat GL ...

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Published 02 Nov 2022

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Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

Cara-Lena Nies and
Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

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Figure 1: Atomic structure and energies of Co₁ adsorption modes on perfect MoS₂. Mo is shown in teal, S in ye...

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Figure 2: Atomic structure and energies of Ru₁ adsorption modes on perfect MoS₂.

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Figure 3: Atomic structure and energies of Co₂ adsorption modes on perfect MoS₂.

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Figure 4: Atomic structure and energies of Ru₂ adsorption modes on perfect MoS₂.

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Figure 5: Atomic structure and energies of Co₃ adsorption modes on perfect MoS₂.

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Figure 6: Atomic structure and energies of Ru₃ adsorption modes on perfect MoS₂.

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Figure 7: Atomic structure and energies of Co₄ adsorption modes on perfect MoS₂.

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Figure 8: Atomic structure and energies of Ru₄ adsorption modes on perfect MoS₂.

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Figure 9: Adsorption modes of single Co (pink) and Ru (purple) atoms on defective MoS₂. The red circle indica...

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Figure 10: Atomic structure and energies of Co₄ adsorption modes on defective MoS₂. The red circle indicates t...

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Figure 11: Atomic structure and energies of Ru₄ adsorption modes on defective MoS₂. The red circle indicates t...

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Published 14 Jul 2021

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DFT calculations of the structure and stability of copper clusters on MoS₂

Cara-Lena Nies and
Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

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Figure 1: (A) Adsorption sites on a MoS₂ monolayer. (B–D) Relaxed structures after adsorption of one Cu atom ...

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Figure 2: Adsorption configurations with two Cu adatoms. (A) through (F) show adatoms at equivalent sites, wh...

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Figure 3: Relaxed structures after adsorption of Cu₃ structures.

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Figure 4: Relaxed structures after adsorption of Cu₄ structures.

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Figure 5: DOS plots of most favourable adsorption configuration for each Cu_n structure on MoS₂. The contribut...

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Figure 6: Bare MoS₂ ML with S vacancy (highlighted in red) and adsorption structures for Cu₁ and Cu₄ adsorbed...

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Figure 7: DOS plots of most favourable Cu₁ and Cu₄ adsorption structures on defective MoS₂. The contribution ...

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Published 26 Feb 2020

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Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies

DFT calculations of the structure and stability of copper clusters on MoS2

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

DFT calculations of the structure and stability of copper clusters on MoS₂