Computational Modelling — Ag Nanoparticles-Induced Metallic Conductivity in Thin Films of 2D Metal-Organic Framework Cu3(HHTP)2

6 measurement groups · 35 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Bader charge analysis using Henkelman's Group program

Cu3(HHTP)2/Ag interface DFT model · Model

Bader charge transfer across Cu3(HHTP)2/Ag interface and topmost layers

Geometry: periodic Ag interface model
Context: target interface model
Measurement source: S30-S32 · Supplementary Tables · Tables S1 and S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3(HHTP)2/Ag atom-wise Ag effective Bader charge transfer	-3.310015	—	—	SI Table Exact Reported	S30 · Supplementary table · Supplementary Table 1
Cu3(HHTP)2/Ag atom-wise C effective Bader charge transfer	1.634324	—	—	SI Table Exact Reported	S30 · Supplementary table · Supplementary Table 1
Cu3(HHTP)2/Ag atom-wise Cu effective Bader charge transfer	0.265757	—	—	SI Table Exact Reported	S30 · Supplementary table · Supplementary Table 1
Cu3(HHTP)2/Ag atom-wise H effective Bader charge transfer	0.333295	—	—	SI Table Exact Reported	S30 · Supplementary table · Supplementary Table 1
Cu3(HHTP)2/Ag atom-wise O effective Bader charge transfer	1.076653	—	—	SI Table Exact Reported	S30 · Supplementary table · Supplementary Table 1
Cu3(HHTP)2/Ag topmost-layer Ag effective Bader charge transfer	-3.110976	—	—	SI Table Exact Reported	S32 · Supplementary table · Supplementary Table 3
Cu3(HHTP)2/Ag topmost-layer C effective Bader charge transfer	1.459685	—	—	SI Table Exact Reported	S32 · Supplementary table · Supplementary Table 3
Cu3(HHTP)2/Ag topmost-layer Cu effective Bader charge transfer	0.235822	—	—	SI Table Exact Reported	S32 · Supplementary table · Supplementary Table 3
Cu3(HHTP)2/Ag topmost-layer H effective Bader charge transfer	0.223929	—	—	SI Table Exact Reported	S32 · Supplementary table · Supplementary Table 3
Cu3(HHTP)2/Ag topmost-layer O effective Bader charge transfer	0.925476	—	—	SI Table Exact Reported	S32 · Supplementary table · Supplementary Table 3
Effective charge transfer from Ag to Cu3(HHTP)2 per interfacial unit cellMarked as a best value within this paper	3.31 e	—	—	Text Approximate	5 · DFT analysis · Tables S1-S4
Valence electrons contributing to Bader charge on Ag structure for Cu3(HHTP)2/Ag	1485	—	—	Text Exact Reported	S4 · Computational details
Valence electrons contributing to Bader charge on Cu3(HHTP)2 structure	522	—	—	Text Exact Reported	S4 · Computational details
Valence electrons contributing to Bader charge on Cu3(HHTP)2/Ag interface	2007	—	—	Text Exact Reported	S4 · Computational details

Bader charge analysis using Henkelman's Group program

CuTCNQ/Ag interface DFT model · Model

Bader charge transfer across CuTCNQ/Ag interface and topmost layers

Geometry: periodic Ag interface model
Context: AgNP comparator interface model
Measurement source: S31-S33 · Supplementary Tables · Tables S2 and S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuTCNQ/Ag atom-wise Ag effective Bader charge transfer	-2.650305	—	—	SI Table Exact Reported	S31 · Supplementary table · Supplementary Table 2
CuTCNQ/Ag atom-wise C effective Bader charge transfer	1.628377	—	—	SI Table Exact Reported	S31 · Supplementary table · Supplementary Table 2
CuTCNQ/Ag atom-wise Cu effective Bader charge transfer	0.138072	—	—	SI Table Exact Reported	S31 · Supplementary table · Supplementary Table 2
CuTCNQ/Ag atom-wise H effective Bader charge transfer	0.221663	—	—	SI Table Exact Reported	S31 · Supplementary table · Supplementary Table 2
CuTCNQ/Ag atom-wise N effective Bader charge transfer	0.662187	—	—	SI Table Exact Reported	S31 · Supplementary table · Supplementary Table 2
CuTCNQ/Ag topmost-layer Ag effective Bader charge transfer	-2.162873	—	—	SI Table Exact Reported	S33 · Supplementary table · Supplementary Table 4
CuTCNQ/Ag topmost-layer C effective Bader charge transfer	0.965125	—	—	SI Table Exact Reported	S33 · Supplementary table · Supplementary Table 4
CuTCNQ/Ag topmost-layer Cu effective Bader charge transfer	0.050927	—	—	SI Table Exact Reported	S33 · Supplementary table · Supplementary Table 4
CuTCNQ/Ag topmost-layer H effective Bader charge transfer	0.1307	—	—	SI Table Exact Reported	S33 · Supplementary table · Supplementary Table 4
CuTCNQ/Ag topmost-layer N effective Bader charge transfer	0.306095	—	—	SI Table Exact Reported	S33 · Supplementary table · Supplementary Table 4
Effective charge transfer from Ag to CuTCNQ per interfacial unit cell	2.65 e	—	—	Text Approximate	5 · DFT analysis · Tables S1-S4
Valence electrons contributing to Bader charge on Ag structure for CuTCNQ/Ag	957	—	—	Text Exact Reported	S4 · Computational details
Valence electrons contributing to Bader charge on CuTCNQ structure	664	—	—	Text Exact Reported	S4 · Computational details
Valence electrons contributing to Bader charge on CuTCNQ/Ag interface	1621	—	—	Text Exact Reported	S4 · Computational details

DFT electronic-structure modelling with VASP, PAW method, PBE GGA functional; 3x3x1 Monkhorst-Pack grid for interface models

Density functional theory

Pristine Cu3(HHTP)2 DFT model · Model

Calculated DOS of pristine Cu3(HHTP)2

Geometry: periodic model
Context: pristine model
Measurement source: 4 · DFT analysis · Figure 5a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine Cu3(HHTP)2 DOS character	nonzero DOS at EF with discontinuity between valence and conduction regions	—	—	Text Qualitative	4 · DFT analysis · Figure 5a

DFT electronic-structure modelling with VASP, PAW method, PBE GGA functional; 3x3x1 Monkhorst-Pack grid for interface models

Density functional theory

Cu3(HHTP)2/Ag interface DFT model · Model

Calculated DOS and charge density of Cu3(HHTP)2/Ag interface

Geometry: periodic Ag interface model
Context: target interface model
Measurement source: 4 · DFT analysis · Figure 5b-c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
New broad interfacial state energy	around ~2.4 eV close to CB minimum	—	—	Text Approximate	4 · DFT analysis · Figure 5b
Cu3(HHTP)2/Ag DOS characterMarked as a best value within this paper	dispersion of electronic density and continuous density of states	—	—	Text Qualitative	4 · DFT analysis · Figure 5b
Monkhorst-Pack grid	3x3x1	—	—	Text Exact Reported	S4 · Computational details
Geometry optimisation force threshold	0.01 eV/A	—	—	Text Exact Reported	S4 · Computational details

DFT electronic-structure modelling with VASP, PAW method, PBE GGA functional; 3x3x1 Monkhorst-Pack grid for interface models

Density functional theory

Pristine CuTCNQ DFT model · Model

Calculated DOS of pristine CuTCNQ

Geometry: periodic model
Context: pristine model
Measurement source: 4 · DFT analysis · Figure S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine CuTCNQ DOS character	typical semiconducting system with finite density of states below EF	—	—	Text Qualitative	4 · DFT analysis · Figure S21

DFT electronic-structure modelling with VASP, PAW method, PBE GGA functional; 3x3x1 Monkhorst-Pack grid for interface models

Density functional theory

CuTCNQ/Ag interface DFT model · Model

Calculated DOS and charge density of CuTCNQ/Ag interface

Geometry: periodic Ag interface model
Context: AgNP comparator interface model
Measurement source: 4 · DFT analysis · Figure S22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuTCNQ/Ag DOS character	less pronounced dispersion across EF; slight shift of VB minimum across EF	—	—	Text Qualitative	4 · DFT analysis · Figure S22