Liu H., Li X., Shi C. et al. · Physical Chemistry Chemical Physics · 2018 · 16939-16948
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
PdDT and PtDT nanosheets are predicted to be promising selective NO gas sensors because NO adsorption induces magnetism and greatly enhances conductance, while CO and O2 interact weakly.
Caveat: Prediction only; no experimental sensing devices are fabricated in this paper.
p010 · Conclusions · Linked to 8 structured results
The article cites prior synthesis of CoDT, NiDT, and PdDT nanosheets but reports no first-hand experimental synthesis route for any MDT model in this study.
Caveat: Synthesis routes are intentionally omitted under the computational-paper rule.
p003 · Introduction / Computational details
O2 adsorption on FeDT and CoDT produces half-metallic electronic structures with semiconducting up-spin channels and metallic down-spin channels.
Caveat: DFT prediction; no experimental magnetic/electronic validation reported.
p008 · Electronic properties · Fig. 8 · Linked to 4 structured results
NO adsorption changes transport through interfacial charge transfer and strong hybridisation between metal d states and NO pi* states.
Caveat: Mechanistic assignment is computational and based on PDOS/band structures.
p010 · Conclusions · Fig. 7 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| two-dimensional CoDT metal bis(dithiolene) nanosheet | CoDT; 2D metal bis(dithiolene) complex with benzenehexathiol-derived dithiolene linkersCo centres in square-planar metal-dithiolene coordination · benzenehexathiol/benzenehexathiolate-derived bis(dithiolene) network | 2D · Model SystemCalculated 2D MDT kagome-type lattice; each metal atom adopts dsp2 hybridisation and a square-planar coordination mode. | p003 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1 / text |
| two-dimensional FeDT metal bis(dithiolene) nanosheet | FeDT; 2D metal bis(dithiolene) complex with benzenehexathiol-derived dithiolene linkersFe centres in square-planar metal-dithiolene coordination · benzenehexathiol/benzenehexathiolate-derived bis(dithiolene) network | 2D · Model SystemCalculated 2D MDT kagome-type lattice; each metal atom adopts dsp2 hybridisation and a square-planar coordination mode. | p003 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1 / text |
| two-dimensional NiDT metal bis(dithiolene) nanosheetBrowse family: Ni₃(C₆S₆)₂ / Ni–BHT / NiDT | NiDT; 2D metal bis(dithiolene) complex with benzenehexathiol-derived dithiolene linkersNi centres in square-planar metal-dithiolene coordination · benzenehexathiol/benzenehexathiolate-derived bis(dithiolene) network | 2D · Model SystemCalculated 2D MDT kagome-type lattice; each metal atom adopts dsp2 hybridisation and a square-planar coordination mode. | p003 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1 / text |
| two-dimensional PdDT metal bis(dithiolene) nanosheet | PdDT; 2D metal bis(dithiolene) complex with benzenehexathiol-derived dithiolene linkersPd centres in square-planar metal-dithiolene coordination · benzenehexathiol/benzenehexathiolate-derived bis(dithiolene) network | 2D · Model SystemCalculated 2D MDT kagome-type lattice; each metal atom adopts dsp2 hybridisation and a square-planar coordination mode. | p003 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1 / text |
| two-dimensional PtDT metal bis(dithiolene) nanosheet | PtDT; 2D metal bis(dithiolene) complex with benzenehexathiol-derived dithiolene linkersPt centres in square-planar metal-dithiolene coordination · benzenehexathiol/benzenehexathiolate-derived bis(dithiolene) network | 2D · Model SystemCalculated 2D MDT kagome-type lattice; each metal atom adopts dsp2 hybridisation and a square-planar coordination mode. | p003 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1 / text |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| CO-adsorbed CoDT nanosheet modelresearch_0751__mat__mat_codt | Model · Model System · Guest Loaded | DFT-optimised CO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| free-standing CoDT nanosheet modelresearch_0751__mat__mat_codt | Model · Model System · Model | DFT-optimised pristine nanosheet modelsingle 2D nanosheet model with about 15 Angstrom vacuum in slab calculations | p003 · Computational details / Results and discussion · Fig. 1a |
| NO-adsorbed CoDT nanosheet modelresearch_0751__mat__mat_codt | Model · Model System · Guest Loaded | DFT-optimised NO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| O2-adsorbed CoDT nanosheet modelresearch_0751__mat__mat_codt | Model · Model System · Guest Loaded | DFT-optimised O2 adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| CO-adsorbed FeDT nanosheet modelresearch_0751__mat__mat_fedt | Model · Model System · Guest Loaded | DFT-optimised CO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| free-standing FeDT nanosheet modelresearch_0751__mat__mat_fedt | Model · Model System · Model | DFT-optimised pristine nanosheet modelsingle 2D nanosheet model with about 15 Angstrom vacuum in slab calculations | p003 · Computational details / Results and discussion · Fig. 1a |
| NO-adsorbed FeDT nanosheet modelresearch_0751__mat__mat_fedt | Model · Model System · Guest Loaded | DFT-optimised NO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| O2-adsorbed FeDT nanosheet modelresearch_0751__mat__mat_fedt | Model · Model System · Guest Loaded | DFT-optimised O2 adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| CO-adsorbed NiDT nanosheet modelresearch_0751__mat__mat_nidt | Model · Model System · Guest Loaded | DFT-optimised CO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| free-standing NiDT nanosheet modelresearch_0751__mat__mat_nidt | Model · Model System · Model | DFT-optimised pristine nanosheet modelsingle 2D nanosheet model with about 15 Angstrom vacuum in slab calculations | p003 · Computational details / Results and discussion · Fig. 1a |
| NO-adsorbed NiDT nanosheet modelresearch_0751__mat__mat_nidt | Model · Model System · Guest Loaded | DFT-optimised NO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| O2-adsorbed NiDT nanosheet modelresearch_0751__mat__mat_nidt | Model · Model System · Guest Loaded | DFT-optimised O2 adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| CO-adsorbed PdDT nanosheet modelresearch_0751__mat__mat_pddt | Model · Model System · Guest Loaded | DFT-optimised CO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| free-standing PdDT nanosheet modelresearch_0751__mat__mat_pddt | Model · Model System · Model | DFT-optimised pristine nanosheet modelsingle 2D nanosheet model with about 15 Angstrom vacuum in slab calculations | p003 · Computational details / Results and discussion · Fig. 1a |
| NO-adsorbed PdDT nanosheet modelresearch_0751__mat__mat_pddt | Model · Model System · Guest Loaded | DFT-optimised NO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| O2-adsorbed PdDT nanosheet modelresearch_0751__mat__mat_pddt | Model · Model System · Guest Loaded | DFT-optimised O2 adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| CO-adsorbed PtDT nanosheet modelresearch_0751__mat__mat_ptdt | Model · Model System · Guest Loaded | DFT-optimised CO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| free-standing PtDT nanosheet modelresearch_0751__mat__mat_ptdt | Model · Model System · Model | DFT-optimised pristine nanosheet modelsingle 2D nanosheet model with about 15 Angstrom vacuum in slab calculations | p003 · Computational details / Results and discussion · Fig. 1a |
| NO-adsorbed PtDT nanosheet modelresearch_0751__mat__mat_ptdt | Model · Model System · Guest Loaded | DFT-optimised NO adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |
| O2-adsorbed PtDT nanosheet modelresearch_0751__mat__mat_ptdt | Model · Model System · Guest Loaded | DFT-optimised O2 adsorption at the top site of metal atoms; three gas molecules per unit cell in adsorption-energy definition.single 2D nanosheet adsorption model | p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 1b / Table 1 |