Screening and Antiscreening Effects in Endohedral Nanotubes DOI
Pier Luigi Silvestrelli,

Matteo Tessarolo,

Abdolvahab Seif

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(30), P. 6229 - 6239

Published: July 20, 2024

Recently we investigated from first-principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated different nanocages. The most relevant result was the observation of an antiscreening effect alkali-halide nanocages ionic bonds: fact, due to relative displacement positive and negative ions, induced moment molecule, these cages act as dipole-field amplifiers, what is observed carbon fullerene nanocages, which exhibit instead pronounced effect. Here extend study another class nanostructures: nanotubes. Using techniques based on density functional theory, studied endohedral nanotubes obtained encapsulation water molecule or linear HF molecule. A detailed analysis effective complexes charge distribution suggests that effects crucially depend not only nature intramolecular bonds but also size shape specific As maximum covalent-bond nanotubes, while it reduced partially some However, this case, scenario more complex than corresponding In fact geometric structure turns out be crucial for determining screening/antiscreening behavior: with

Language: Английский

A high-entropy zero-strain V-based cathode for high performance aqueous zinc-ion batteries DOI
Xiang Ding, Jiabo Le,

Yibing Yang

et al.

Energy storage materials, Journal Year: 2025, Volume and Issue: 76, P. 104098 - 104098

Published: Feb. 7, 2025

Language: Английский

Citations

2
Conduction Pathways of Quinoxalinyl Molecules in the STM-BJ-Fabricated Nanogap DOI

Yühua Lü,

Mingzhen Wang,

Mengxiao Li

et al.

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 5, 2025

Quinoxaline (Qx) terminated with two mercaptomethyl (-SMe) anchoring ligands demonstrated conductance values when studied using the scanning tunneling microscope-based break-junction (STM-BJ) technique. Further research showed that observed low and high conductances (termed GL GH) resulted from electron transfer pathways of different lengths distinct molecular binding configurations. arises terminal -SMe groups attached to Au electrodes, GH appears one Au-S linkages is replaced by an Au-N linkage where N Qx anchored electrode. This few instances a single molecule can independently exhibit states without external stimulus, thereby offering desired prototype for developing conductance-dependent electronics, such as switches other functional devices.

Language: Английский

Citations

0
Quasi‐Continuous Efficient Regulation of Single‐Molecule Electronic Distribution DOI Creative Commons
Zhizhou Li, Weilin Hu,

Shuyao Zhou

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 19, 2025

Abstract The electronic distribution characteristics of molecules significantly influence the charge transport properties and device performance molecular devices. These are closely related to subtle structures, forming a formidable challenge for effective control. Here, flexible crown ether moiety is integrated into single‐molecule junction, where its spatial structure can be regulated by an external electric field, enabling efficient tuning characteristics. It found that transformation barriers between different structures conductance junctions adjusted field. Both theoretical experimental results consistently demonstrate interaction field intrinsic dipole alter energy stabilize series metastable configurations, allowing quasi‐continuous manipulation This study unveils control fields, advancing deeper understanding electronics supramolecular chemistry.

Language: Английский

Citations

0
Precisely Regulating Photoactivated Dynamic Room Temperature Phosphorescence by Alkyl Chain‐Induced Lattice‐Softening DOI
Bolun Zhang, Lei Miao, Wenhai Song

et al.

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 14, 2024

Abstract Dynamic response room temperature phosphorescence (RTP) is a hot topic in smart materials research due to its unique RTP‐response characteristics under external stimuli. However, precisely control are currently challenging. Here, an alkyl chain‐induced lattice‐softening strategy proposed regulate photoactivated dynamic RTP (PDRTP). By adjusting the chain flexibility of hybrid metal halide matrices, oxygen permeability can be adjusted, thereby achieving finely manipulate photoactivation equilibrium time, lifetime, and wavelength resulted host–guest doped within ranges 10–600 s, 0.05‐1.62 405–595 nm, respectively. It also demonstrated potential application PDRTP afterglow sensing multi‐level information encryption. This study not only proposes effective method for regulating photosensitivity materials, but points out new direction exploring gas dense‐packed crystalline materials.

Language: Английский

Citations

1
Screening and Antiscreening Effects in Endohedral Nanotubes DOI
Pier Luigi Silvestrelli,

Matteo Tessarolo,

Abdolvahab Seif

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(30), P. 6229 - 6239

Published: July 20, 2024

Recently we investigated from first-principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated different nanocages. The most relevant result was the observation of an antiscreening effect alkali-halide nanocages ionic bonds: fact, due to relative displacement positive and negative ions, induced moment molecule, these cages act as dipole-field amplifiers, what is observed carbon fullerene nanocages, which exhibit instead pronounced effect. Here extend study another class nanostructures: nanotubes. Using techniques based on density functional theory, studied endohedral nanotubes obtained encapsulation water molecule or linear HF molecule. A detailed analysis effective complexes charge distribution suggests that effects crucially depend not only nature intramolecular bonds but also size shape specific As maximum covalent-bond nanotubes, while it reduced partially some However, this case, scenario more complex than corresponding In fact geometric structure turns out be crucial for determining screening/antiscreening behavior: with

Language: Английский

Citations

0