Double nanorings: Structural and optoelectronic properties based on first principles calculations

Carneiro, B.C.C.; Barbosa, L.S.; Moreira, E.; Azevedo, D.L.

doi:10.1016/j.molstruc.2023.136911

Cited by 2 publications

(1 citation statement)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, their potential for detecting SF 6 decomposition gases has not been fully explored. In this study, we present the rst investigation of the Al 8 P 8 double nanoring [51] as a novel material for the detection of SF 6 decomposed gases (SO 2 , H 2 S, HF, SOF 2 and SO 2 F 2 ). This work encompasses a comprehensive theoretical analysis, including geometric optimization, interaction energy calculations, analyses of HOMO LUMO energy gap, NBO charge transfer, density of states, non-covalent interactions, conductivity, sensitivity, and recovery time, with a focus on the response of the Al 8 P 8 double nanoring to the adsorbed gases.…”

Section: Introductionmentioning

confidence: 99%

Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

Ullah,

Arfan,

Ayub

et al. 2024

Preprint

View full text Add to dashboard Cite

The efficacy of an Al8P8 double nanoring as a sensor for sulfur hexafluoride (SF6) decomposition gases (H2S, HF, SO2, SO2F2, and SOF2) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from − 43.31 to − 63.92 kJ mol− 1 are reported, with H2S exhibiting the strongest adsorption. SO2 adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34 eV from 3.18 eV, which suggests a substantial enhancement in electrical conductivity upon interaction. NCI analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al8P8 double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO2, with potential applications in industrial gas leak detection and environmental safety monitoring.

show abstract

Section: Introductionmentioning

confidence: 99%

Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

Ullah,

Arfan,

Ayub

et al. 2024

Preprint

View full text Add to dashboard Cite

show abstract

Proposal of molecules in Möbius nanobelt topology

Gomes,

Navis,

Moreira

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

The study of belt-shaped nanostructures is one of the areas of interest in the current computational physics scenario. Over the years, many topological structures have been synthesized using a diverse array of techniques. Due to their price and more affordable synthesis, carbon structures are of great interest to the technological industry. Since nanostructures can present different physical characteristics, this paper presents those differences using Möbius carbon nanobelt topology obtained in the appendix of the Nature paper: Synthesis of a Möbius carbon nanobelt Segawa Y, Watanabe T, Yamanoue K, Kuwayama M, Watanabe K, Pirillo J, Hijikata Y and Itami K (2022 Nature Synthesis 1 535–541). This investigation using density functional theory (DFT) calculations shows that boron nitride (BN[7,7]), and silicon carbide (SiC[7,7]) nanobelts possess structural stability and the possibility of synthesis. Möbius SiC[7,7] nanobelts behave as semiconductors and absorb in the visible region, while Möbius BN[7,7] nanobelts demonstrate promise as ultraviolet (UV) sensors. Both structures exhibited significant thermal stability during a quantum molecular dynamic simulation. They are capable of withstanding temperatures at least 1500K. It is speculated that the proposed nanobelt molecules could stimulate further experimental investigations into their synthesis and technological applications.

show abstract

Double nanorings: Structural and optoelectronic properties based on first principles calculations

Cited by 2 publications

References 46 publications

Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

Proposal of molecules in Möbius nanobelt topology

Contact Info

Product

Resources

About