Article
Chemistry, Physical
Thaina Araujo Oliveira, Paloma Vieira Silva, Vincent Meunier, Eduardo Costa Girao
Summary: In the past decade, controlled assembly of clean-edged and defect-free graphene nanoribbons has been achieved through surface-assisted reactions using well-defined molecular precursors. Recently, the successful realization of a bisanthene-like quantum dot with pairs of pentagon-heptagon defects has been accomplished. By studying the electronic properties of systems based on the concatenation of SW-bisanthene motifs, it has been shown that nanoribbons with SW-defects maintain their semiconducting character. Notably, frontier levels exhibit behaviors that affect the carrier mobilities of both electrons and holes. Additionally, the electronic transport properties of nanojunctions composed of graphene nanoribbons with a localized distribution of SW-defects compatible with the geometry of the corresponding bisanthene-like blocks have been investigated, and it has been found that the transmission spectrum is sensitive to the position and concentration of SW-defects.
Article
Chemistry, Multidisciplinary
Xuelin Yao, Heng Zhang, Fanmiao Kong, Antoine Hinaut, Remy Pawlak, Masanari Okuno, Robert Graf, Peter N. Horton, Simon J. Coles, Ernst Meyer, Lapo Bogani, Mischa Bonn, Hai I. Wang, Klaus Muellen, Akimitsu Narita
Summary: The solution synthesis of 8-AGNRs has been demonstrated, showing the characteristics of low band gap and remarkable NIR absorption.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Engineering, Electrical & Electronic
Alaa M. M. Khudhair, Ali Ben Ahmed
Summary: In this study, armchair graphene nanoribbons (AGNRs) and AGNRs-SW defects-based delivery nanomaterials were developed and used to deliver four anticancer drugs (HU, TP, NU, and FU). The electrical and optical characteristics of the interaction between the drugs and the materials were investigated using DFT. The results show that AGNRs and AGNRs-SW are stable and less reactive after interacting with the drugs, with increased total energy values. AGNRs-SW has a higher attraction for drug adsorption compared to other structures.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Chemistry, Physical
Xiao Guo, Qiwei Tian, Yongsong Wang, Jinxin Liu, Guiping Jia, Weidong Dou, Fei Song, Lijie Zhang, Zhihui Qin, Han Huang
Summary: Graphene nanoribbons (GNRs) are a potential alternative to graphene with gaps, and have been used in next-generation nanoelectronic devices. Research has found that temperature affects the frequency of G mode and RBLM, and the temperature coefficient of 7-AGNR is relatively high.
Article
Engineering, Electrical & Electronic
Somayeh Gholami Rudi, Samaneh Soleimani-Amiri
Summary: Bilayer armchair graphene nanoribbons (BAGNRs) have been widely studied as building blocks of photodetectors. This study investigates the performance of BAGNR photodetectors with perfect and Stone-Wales (SW) defected channels, and explores the effect of defects on device performance.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Yifan Zhang, Kecheng Cao, Takeshi Saito, Hiromichi Kataura, Hans Kuzmany, Thomas Pichler, Ute Kaiser, Guowei Yang, Lei Shi
Summary: This study investigated the diameter-dependent synthesis of GNRs using SWCNTs of different average diameters, and found that the width of GNRs can be tailored by the diameter of SWCNTs. Particularly, SWCNTs with an average diameter of 1.3 nm produced the highest yield of 6 and 7 armchair GNRs, indicating potential for high-yield production of certain GNRs in large scale applications.
Article
Chemistry, Inorganic & Nuclear
Alaa M. Khudhair, Ali Ben Ahmed
Summary: This study investigates the electrical properties of the interaction between anticancer drugs and pristine Armchair Boron Nitride Nanoribbons (ABNNR) and Armchair Boron Nitride Nanoribbons Stone-Wales (ABNNR-SW) defects using density functional theory (DFT). The results show that ABNNR acts as an insulator while ABNNR-SW behaves as a semiconductor. The adsorption energies of the anticancer drugs on ABNNR-SW are higher, indicating its potential as a carrier for specific drugs.
JOURNAL OF CLUSTER SCIENCE
(2023)
Review
Chemistry, Multidisciplinary
Santosh K. K. Tiwari, Sarvesh Kumar Pandey, Raunak Pandey, Nannan Wang, Michal Bystrzejewski, Yogendra Kumar Mishra, Yanqiu Zhu
Summary: This article summarizes the most investigated 2D graphene structures in the past three decades, discussing their unique thermal, mechanical, and electronic properties and their potential applications in quantum computing, artificial intelligence, and next-generation advanced technologies. The authors focus on the Stone-Wales defects in graphene and their influence on the structure-property relationships. It is found that certain defects can be beneficial for electrochemistry and quantum electronics due to engineered electron clouds and quantum tunnelling effects.
Article
Chemistry, Physical
Aristides D. Zdetsis
Summary: A new and unusual type of constructive quantum interference (CQI) is revealed in selected isolated armchair graphene nanoribbons (AGNRs). The study found that the topological properties of AGNRs undergo a phase transition within a certain length range, and CQI characteristics appear at a specific length.
Article
Chemistry, Physical
Shijie Sun, Yurou Guan, Zhenliang Hao, Zilin Ruan, Hui Zhang, Jianchen Lu, Lei Gao, Xiaoqing Zuo, Jinming Cai
Summary: Graphene nanoribbons (GNRs) exhibit superior properties and tunability in electronic properties, with bandgaps depending on width and edges. The narrow sn-8AGNR can effectively regulate the bandgap in electronic structures.
Article
Chemistry, Multidisciplinary
Thi Thuy Nhung Nguyen, Stephen R. Power, Hrag Karakachian, Ulrich Starke, Christoph Tegenkamp
Summary: This study investigates the impact of edge and width variations of graphene nanoribbons on quantum confinement effects. The researchers found that regardless of the ribbon width, the band gaps near the edges of the nanoribbons are significantly reduced, and edge passivation plays a crucial role in determining the local electronic properties of epitaxial nanoribbons.
Article
Chemistry, Multidisciplinary
Ethan Chi Ho Wen, Peter H. Jacobse, Jingwei Jiang, Ziyi Wang, Steven G. Louie, Michael F. Crommie, Felix R. Fischer
Summary: Substitutional heteroatom doping in 1D graphene nanoribbons is a versatile tool for low-dimensional functional materials, but previous methods only result in modest realignment of energy levels. This study introduces nitrogen core-doped armchair GNRs that yield greater energy-level shifting through the substitution of carbon atoms with nitrogen atoms along the backbone.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Florentino Lopez-Urias, Josue Ortiz-Medina
Summary: Using first-principles density functional theory calculations, the properties of armchair graphene nanoribbons (AGNRs) and graphene with an extended line defect (ELD) were investigated. The authors discovered that AGNRs with a 4-8-ELD exhibit metallic behavior, and graphene with 4-8-ELDs is also metallic compared to pristine graphene. This study provides a theoretical basis for tailoring graphene structures with potential applications in electronic devices.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Multidisciplinary
Lovleen Kaur, Suman Mahendia, Sangeeta Saini, Anurag Srivastava
Summary: A comparative computational analysis of the electrical sensing capabilities of AGNR, Al-doped AGNR, and Fe-doped AGNR towards arsenic species in different oxidation states was conducted. The adsorption studies showed varying adsorption energies for arsenous and arsenic acid on different types of AGNR, with sensitivity trends also observed.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Multidisciplinary
Alejandro Berdonces-Layunta, Fabian Schulz, Fernando Aguilar-Galindo, James Lawrence, Mohammed S. G. Mohammed, Matthias Muntwiler, Jorge Lobo-Checa, Peter Liljeroth, Dimas G. de Oteyza
Summary: The development of on-surface chemistry under vacuum has significantly enhanced our ability to synthesize carbon nanomaterials with atomic precision, particularly graphene nanoribbons. A detailed study of the growth process of armchair GNRs starting from dibromoperylene reveals a unique reaction pathway that can guide the design of other precursor molecules. Precursor molecules couple through a concerted mechanism to form covalent bonds and undergo dehydrogenation simultaneously, leading to straight GNR growth despite the presence of irregular metal-organic intermediates.
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)