Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon

Djardiel da S. Gomes; Isaac M. Felix; Willian F. Radel; Alexandre C. Dias; Luiz A. Ribeiro Junior; Marcelo L. Pereira Junior

doi:10.1021/acs.nanolett.5c01319

Paper details

Research paper

Computational DFTComputational AimdComputational MDComputed PhononTheoretical

Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon

Djardiel da S. Gomes, Isaac M. Felix, Willian F. Radel, Alexandre C. Dias et al.

arXiv·2025·10.1021/acs.nanolett.5c01319·arXiv:2502.20080

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Pristine 12-AGNR represented by a 3x1x1 supercell for direct comparison with the porous 84-atom model.

6 properties

Simulated Supercell DftCStudied Material

Porous 12-AGNR computational model with periodically removed benzene rings and hydrogen-passivated pore boundaries.

6 properties

Simulated Supercell DftCStudied Material

Large-scale atomistic models used for classical molecular-dynamics thermal-transport and mechanical-response simulations of pristine and porous 12-AGNRs.

No measurements recorded

Simulated Configuration MlipCStudied MaterialCStudied Material

Materials

pristine 12-atom-wide armchair graphene nanoribbon

Studied Material

Also known as

12-AGNRpristine 12-AGNR

Variables

porosity= none

edge_passivation= hydrogen

studied material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	lattice vector along ribbon axis	12.97angstrom	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Xrd Lattice Constant A	lattice vector along ribbon axis	13.09angstrom	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	C-H bond-length vibration	3200cm⁻¹	C C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (PBE)	0.61eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (HSE06)	0.82eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (PBE)	1.84eV	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (HSE06)	2.41eV	C	Porous 12-AGNR computational model with periodically removed		—
PL Peak	exciton binding energy	400 meVmeV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
PL Peak	exciton binding energy	787 meVmeV	C	Porous 12-AGNR computational model with periodically removed		—
Optical Band Gap	experimental STS band gap on Au(111)	1.13eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Optical Band Gap	experimental STS band gap on Au(111)	3.3eV	C	Porous 12-AGNR computational model with periodically removed		—
Ir Band Position	IR band	3200cm⁻¹	—	—	—	—

Simulations

DFT

DFT structural relaxation and electronic-structure calculations using SIESTA/HONPAS with PBE and HSE06; norm-conserving Troullier-Martins pseudopotentials; DZP basis set; 500 Ry cutoff; 10x1x1 k-point grid; vacuum padding; full relaxation of atomic positions and lattice vectors.SIESTA

Settings

basis setDZP

functionalPBE, HSE06

k point grid10 x 1 x 1

pseudopotentialTroullier-Martins norm-conserving

energy cutoff ry500

species includedC, H

vacuum y angstrom35

vacuum z angstrom50

boundary conditionsperiodic along ribbon axis

energy convergence ev0

force convergence ev per angstrom0.001

Conditions

context:pristine and porous 12-AGNR electronic-structure calculations

Samples:Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed

Materials:C C

Phonon Calculation

Phonon dispersion calculations using supercells with acoustic sum rule at Gamma point; 800 Ry mesh cutoff; convergence criteria applied for energy and force.SIESTA

Settings

supercell9 x 1 x 1 for pristine; 3 x 1 x 1 for porous

mesh cutoff ry800

acoustic sum ruleenforced at Gamma

energy convergence ev0

Aimd

Ab initio molecular dynamics in the NVT ensemble with Nosé-Hoover thermostat and Parrinello-Rahman barostat; simulations at 300 K and 1000 K.SIESTA

Settings

atoms168

barostatParrinello-Rahman

ensembleNVT

supercell6 x 1 x 1 for pristine; 2 x 1 x 1 for porous

thermostat

Other Computational

Bethe-Salpeter-equation-based optical-property calculations yielding absorption, refractive index, reflectivity, and excitonic effects.HONPAS

Settings

frameworkBSE

propertiesabsorption_coefficient, refractive_index, reflectivity

species includedC, H

spectral range photon energy ev0, 4

Conditions

Fully atomistic classical molecular-dynamics simulations used to analyze thermal transport and mechanical response in large nanoribbon supercells.

Settings

thickness nm0.335

length nm max200

ribbon width nm1.5

system size atoms336, 13440

Conditions

context:classical MD for thermal conductivity and mechanical properties

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	lattice vector along ribbon axis	12.97angstrom	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Xrd Lattice Constant A	lattice vector along ribbon axis	13.09angstrom	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	C-H bond-length vibration	3200cm⁻¹	C C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (PBE)	0.61eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (HSE06)	0.82eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (PBE)	1.84eV	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (HSE06)	2.41eV	C	Porous 12-AGNR computational model with periodically removed		—
PL Peak	exciton binding energy	400 meVmeV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
PL Peak	exciton binding energy	787 meVmeV	C	Porous 12-AGNR computational model with periodically removed		—
Optical Band Gap	experimental STS band gap on Au(111)	1.13eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Optical Band Gap	experimental STS band gap on Au(111)	3.3eV	C	Porous 12-AGNR computational model with periodically removed		—
Ir Band Position	IR band	3200cm⁻¹	—	—	—	—

Simulations

DFT

Settings

basis setDZP

functionalPBE, HSE06

k point grid10 x 1 x 1

pseudopotentialTroullier-Martins norm-conserving

energy cutoff ry500

species includedC, H

vacuum y angstrom35

vacuum z angstrom50

boundary conditionsperiodic along ribbon axis

energy convergence ev0

force convergence ev per angstrom0.001

Conditions

context:pristine and porous 12-AGNR electronic-structure calculations

Samples:Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed

Materials:C C

Phonon Calculation

Phonon dispersion calculations using supercells with acoustic sum rule at Gamma point; 800 Ry mesh cutoff; convergence criteria applied for energy and force.SIESTA

Settings

supercell9 x 1 x 1 for pristine; 3 x 1 x 1 for porous

mesh cutoff ry800

acoustic sum ruleenforced at Gamma

energy convergence ev0

Aimd

Ab initio molecular dynamics in the NVT ensemble with Nosé-Hoover thermostat and Parrinello-Rahman barostat; simulations at 300 K and 1000 K.SIESTA

Settings

atoms168

barostatParrinello-Rahman

ensembleNVT

supercell6 x 1 x 1 for pristine; 2 x 1 x 1 for porous

thermostat

Other Computational

Bethe-Salpeter-equation-based optical-property calculations yielding absorption, refractive index, reflectivity, and excitonic effects.HONPAS

Settings

frameworkBSE

propertiesabsorption_coefficient, refractive_index, reflectivity

species includedC, H

spectral range photon energy ev0, 4

Conditions

Fully atomistic classical molecular-dynamics simulations used to analyze thermal transport and mechanical response in large nanoribbon supercells.

Settings

thickness nm0.335

length nm max200

ribbon width nm1.5

system size atoms336, 13440

Conditions

context:classical MD for thermal conductivity and mechanical properties

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	lattice vector along ribbon axis	12.97angstrom	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Xrd Lattice Constant A	lattice vector along ribbon axis	13.09angstrom	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	C-H bond-length vibration	3200cm⁻¹	C C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (PBE)	0.61eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (HSE06)	0.82eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (PBE)	1.84eV	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (HSE06)	2.41eV	C	Porous 12-AGNR computational model with periodically removed		—
PL Peak	exciton binding energy	400 meVmeV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
PL Peak	exciton binding energy	787 meVmeV	C	Porous 12-AGNR computational model with periodically removed		—
Optical Band Gap	experimental STS band gap on Au(111)	1.13eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Optical Band Gap	experimental STS band gap on Au(111)	3.3eV	C	Porous 12-AGNR computational model with periodically removed		—
Ir Band Position	IR band	3200cm⁻¹	—	—	—	—

Simulations

DFT

Settings

basis setDZP

functionalPBE, HSE06

k point grid10 x 1 x 1

pseudopotentialTroullier-Martins norm-conserving

energy cutoff ry500

species includedC, H

vacuum y angstrom35

vacuum z angstrom50

boundary conditionsperiodic along ribbon axis

energy convergence ev0

force convergence ev per angstrom0.001

Conditions

context:pristine and porous 12-AGNR electronic-structure calculations

Samples:Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed

Materials:C C

Phonon Calculation

Phonon dispersion calculations using supercells with acoustic sum rule at Gamma point; 800 Ry mesh cutoff; convergence criteria applied for energy and force.SIESTA

Settings

supercell9 x 1 x 1 for pristine; 3 x 1 x 1 for porous

mesh cutoff ry800

acoustic sum ruleenforced at Gamma

energy convergence ev0

Aimd

Ab initio molecular dynamics in the NVT ensemble with Nosé-Hoover thermostat and Parrinello-Rahman barostat; simulations at 300 K and 1000 K.SIESTA

Settings

atoms168

barostatParrinello-Rahman

ensembleNVT

supercell6 x 1 x 1 for pristine; 2 x 1 x 1 for porous

thermostat

Other Computational

Bethe-Salpeter-equation-based optical-property calculations yielding absorption, refractive index, reflectivity, and excitonic effects.HONPAS

Settings

frameworkBSE

propertiesabsorption_coefficient, refractive_index, reflectivity

species includedC, H

spectral range photon energy ev0, 4

Conditions

Fully atomistic classical molecular-dynamics simulations used to analyze thermal transport and mechanical response in large nanoribbon supercells.

Settings

thickness nm0.335

length nm max200

ribbon width nm1.5

system size atoms336, 13440

Conditions

context:classical MD for thermal conductivity and mechanical properties

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	lattice vector along ribbon axis	12.97angstrom	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Xrd Lattice Constant A	lattice vector along ribbon axis	13.09angstrom	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	C-H bond-length vibration	3200cm⁻¹	C C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (PBE)	0.61eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (HSE06)	0.82eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Raman Peak	band gap (PBE)	1.84eV	C	Porous 12-AGNR computational model with periodically removed		—
Raman Peak	band gap (HSE06)	2.41eV	C	Porous 12-AGNR computational model with periodically removed		—
PL Peak	exciton binding energy	400 meVmeV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
PL Peak	exciton binding energy	787 meVmeV	C	Porous 12-AGNR computational model with periodically removed		—
Optical Band Gap	experimental STS band gap on Au(111)	1.13eV	C	Pristine 12-AGNR represented by a 3x1x1 supercell for direct		—
Optical Band Gap	experimental STS band gap on Au(111)	3.3eV	C	Porous 12-AGNR computational model with periodically removed		—
Ir Band Position	IR band	3200cm⁻¹	—	—	—	—

Simulations

DFT

Settings

basis setDZP

functionalPBE, HSE06

k point grid10 x 1 x 1

pseudopotentialTroullier-Martins norm-conserving

energy cutoff ry500

species includedC, H

vacuum y angstrom35

vacuum z angstrom50

boundary conditionsperiodic along ribbon axis

energy convergence ev0

force convergence ev per angstrom0.001

Conditions

context:pristine and porous 12-AGNR electronic-structure calculations

Samples:Pristine 12-AGNR represented by a 3x1x1 supercell for direct Porous 12-AGNR computational model with periodically removed

Materials:C C

Phonon Calculation

Phonon dispersion calculations using supercells with acoustic sum rule at Gamma point; 800 Ry mesh cutoff; convergence criteria applied for energy and force.SIESTA

Settings

supercell9 x 1 x 1 for pristine; 3 x 1 x 1 for porous

mesh cutoff ry800

acoustic sum ruleenforced at Gamma

energy convergence ev0

Aimd

Ab initio molecular dynamics in the NVT ensemble with Nosé-Hoover thermostat and Parrinello-Rahman barostat; simulations at 300 K and 1000 K.SIESTA

Settings

atoms168

barostatParrinello-Rahman

ensembleNVT

supercell6 x 1 x 1 for pristine; 2 x 1 x 1 for porous

thermostat

Other Computational

Bethe-Salpeter-equation-based optical-property calculations yielding absorption, refractive index, reflectivity, and excitonic effects.HONPAS

Settings

frameworkBSE

propertiesabsorption_coefficient, refractive_index, reflectivity

species includedC, H

spectral range photon energy ev0, 4

Conditions

Fully atomistic classical molecular-dynamics simulations used to analyze thermal transport and mechanical response in large nanoribbon supercells.

Settings

thickness nm0.335

length nm max200

ribbon width nm1.5

system size atoms336, 13440

Conditions

context:classical MD for thermal conductivity and mechanical properties