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Hydrogenation-controlled band engineering of dumbbell graphene
Nano Energy. 2024. Vol. 127. Article 109763.
Song Y., Chen M., Xie X., Xiaobiao L., Li J., François M. Peeters, Li L.
The stability of the dumbbell structure has been confirmed by previous theory and experiment. Based on first-principles calculations, we proposed hexagonal dumbbell graphene (HDB C10) and rectangular dumbbell graphene (RDB C10) monolayers containing periodically raised C (CR) atoms. They turn out to have high mobility semiconductor properties. By adsorbing H atoms on these CR atoms, their band structures can be widely tuned from semiconductor to semimetal. When considering adsorption of two/four H atoms on the unit cell of the dumbbell structure, the bandgap can be increased, and isolated flat band structures can be obtained by further adding or removing H atoms. Remarkably, two different Dirac band structures can be found in the HDB/RDB C10H2-I monolayers. The HDB C10H2-I shows a Dirac cone with isotropic Fermi velocities, while the RDB C10H2-I monolayer exhibits a quasi-one-dimensional Dirac nodal line with varying Fermi velocities along the XS path. Tight-binding (TB) models are constructed including nearest neighbor (NN) and next NN hopping in order to understand our DFT results. These TB models are related to the Su-Schrieffer-Heeger model, and are able to explain the tunable topological properties of the RDB C10H2-I monolayer. They not only are able to explain the different kinds of Fermi velocity, but also can predict the emergence of topological edge states, providing a good platform for research on Dirac fermions. The HDB/RDB C10 monolayer exhibits more freedom of tunable band structures and more stable hydrogen storage capacity, making it superior to graphene. Finally, possible experimental synthesis paths of these DB monolayers are provided.
Research target:
Physics
Materials Technologies
Electronics and Electrical Engineering
Nanotechnologies
Language:
English
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Arutyunov K., Kharitonov I. A., Petrosyants K. O., JETP Letters 2026 Vol. 124 No. 6 P. 1–16
Superconducting properties of metallic micro- and nanowires can be entirely different from those of bulk superconductors. Of particular interest is the nonequilibrium current-induced state of a quasi-one-dimensional superconducting channel. The most interesting phenomenon here is the stepped I–V characteristic, explained by a process known as phase slip center activation. If the origin of such step-like ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Махлуф М., Ozhegov R., Elezov M. et al., Фотоника 2026 Vol. 20 No. 6 P. 414–423
This paper compares the ranging precision of direct time-of-flight (dToF) and non-line-of-sight (NLOS) LiDAR architectures, both using a superconducting nanowire single-photon detector (SNSPD). Both systems operate at 1550 nm with a 50 ps pulsed laser and time-correlated single-photon counting (TCSPC). The dToF configuration achieved approximately 100 µm precision at 10 m, while the NLOS configuration achieved 500 µm precision for ...
Added: October 12, 2026
Singapore: Springer, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Chibisov A., Gnidenko A., Chibisova M. et al., FlatChem 2023 Vol. 41 Article 100533
Manufacturing precise quantum computers with small errors in quantum operations, long coherence times, and low power consumption is the most important challenge in modern nanoelectronics. To understand the operating modes of such calculators in detail, both the optimal arrangement of the qubit system within the structure and changes in its magnetic properties must be comprehensively ...
Added: October 11, 2026
Wu Z., Yu Y., Chibisov A., Materials Today Energy 2023 Vol. 37 Article 101414
The limited availability of lithium metal resources has led to the development of sodium/potassium-ion batteries due to the abundance and low cost of sodium/potassium. However, finding suitable cathode materials with high capacity, stable cycling performance, and efficient electrochemical interface is still challenging. Herein, the honeycomb layered structures of P2-type A2Ni2TeO6 (A = Na, K) have been explored ...
Added: October 11, 2026
Prokhorenko A., Chibisov A., Gnidenko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 41 P. 10295–10300
The development of ultrathin magnets with tunable magnetic properties is essential for advancing quantum computing technologies. In this study, density functional theory (DFT) calculations were employed to investigate the atomic and electronic structures of a ZnO monolayer embedded with cobalt atoms. The impact of spin dynamics on charge transfer within the Co:ZnO system was thoroughly ...
Added: October 11, 2026
Chibisov A., Chibisova M., Modern Electronic Materials 2025 Vol. 71 P. 99–103
The problem of creating energy-efficient quantum computers capable of performing quantum operations without errors is a significant scientific challenge in modern nanoelectronics. This type of computer can be developed using quantum transistors that contain hole qubits and are capable of performing operations on them. Hole qubits are a promising technology for quantum computers due to ...
Added: October 11, 2026
Tyagi V., Srivastava A., Mangal A. et al., Surfaces and Interfaces 2025 Vol. 73 Article 107591
The present work reports the suitability of Functionalized graphene sheet as a sensing material for detecting the diabetes biomarker acetone from Exhaled breath. The adsorption of Acetone on Boron/Nitrogen doped graphene sheet has been investigated using the Density Functional theory (DFT). The interaction between acetone and the graphene surface has been investigated in terms of ...
Added: October 11, 2026
Bulakh S., Chibisov A., Srivastava A., Russian Microelectronics 2026 Vol. 55 P. 311–315
The effect of sulfur vacancies on the electronic structure of a molybdenum disulfide (MoS2) monolayer has been studied using density functional theory (DFT) methods implemented in the VASP software package. The ideal structure and systems with one and two sulfur vacancies and various options of defect localization in the MoS2 structure have been discussed. A ...
Added: October 11, 2026
Кузьминых И. О., Kuzin A., Флоря И. Н. et al., Нано- и микросистемная техника 2025 Т. 27 № 4 С. 184–194
В работе рассмотрены основные варианты детектирования водорода, а также приведены требования, которые предъявляются к сенсорам водорода. Проанализированы преимущества и недостатки существующих решений по детектированию водорода и проведен сравнительный анализ основных метрик коммерчески доступных сенсоров водорода. Было установлено, что оптические сенсоры преодолевают основную проблему существующих сенсоров – использование электрического тока в чувствительной зоне сенсоров. Данная обзорная ...
Added: April 30, 2025
Flakina A., Nazarov D., Faraonov M. et al., International Journal of Molecular Sciences 2024 Т. 25 № 25 С. 8068
The oxidation of tetraselenatetracene (TSeT) by tetracyanoquinodimethane in the presence of dysprosium(III) tris(hexafluoroacetylacetonate), DyIII(hfac)3, produces black crystals of {TSeT1.5}●+[DyIII(hfac)4]− (1) salt, which combines conducting and magnetic sublattices. It contains one-dimensional stacks composed of partially oxidized TSeT molecules (formal averaged charge is +2/3). Dimers and monomers can be outlined within these stacks with charge and spin ...
Added: April 30, 2025
Makaryan I. A., Sedov I., Savchenko V. I., Catalysis in Industry 2024 Vol. 16 No. 1 P. 14–38
The aim of this review is to summarize and comparatively analyze recent reports on studying carbon
dioxide conversion to methanol, dimethyl ether, and C2+ hydrocarbons, in particular, olefins, by catalytic
hydrogenation. It is shown that the main approaches to providing high activity and selectivity of these
processes are the targeted design of catalysts and the selection of conditions ...
Added: February 24, 2025
Kulatov E. T., Uspenskii Y. A., K.I. Kugel, Journal of Physics and Chemistry of Solids 2024 Vol. 194 Article 112215
The magnetic doping of Dirac semimetals breaks their time-reversal symmetry thus giving rise to anomalous
transport phenomena promising for applications. While the Dirac cone (DC) manifestations were observed in the
electron transport of (Cd1 xCrx)3As2 alloys up to x = 0.06, their mechanism remains challenging. To address this
challenge, we performed DFT calculations of the (Cd0.96Cr0.04)3As2 alloy with ...
Added: December 29, 2024
Wong C., Yeung H. W., Huang S. et al., Technological Forecasting and Social Change 2024 Vol. 209 Article 123749
This paper examines the changing landscape of GVCs and competition in the global semiconductor industry in the context of new geopolitics featured by the United States implementing “chokepoint” measures to limit the rise of semiconductor manufacturing in China. Overall, the paper finds that these US measures, like the IRA and CHIPS act, will have important ...
Added: September 17, 2024
Андрюшкин В. В., Dragunova A., Komarov S. et al., Научно-технический вестник информационных технологий, механики и оптики 2022 Т. 22 № 5 С. 921–928
The results of the study of the optical properties of low-density InGaPAs quantum dots, as well as the effect of low temperatures and thermal annealing parameters on their optical and structural properties were presented. InGaPAs quantum dots were formed by substituting phosphorus with arsenic in InGaP layer directly during epitaxial growth. The optical properties of ...
Added: June 3, 2024
Макарян И. А., Sedov I., Савченко В. И., Катализ в промышленности 2023 Т. 23 № 4 С. 6–32
Представлен обзор, посвященный обобщению и сравнительному анализу литературных данных последних лет по исследованиям в области конверсии диоксида углерода в метанол, диметиловый эфир и углеводороды С2+, включая олефины, путем каталитического гидрирования. Показано, что основными путями достижения высокой активности и селективности таких процессов являются направленный дизайн катализаторов и подбор условий проведения процессов гидрирования, в том числе с ...
Added: February 28, 2024
Фокин В. Н., Фурсиков П. В., Фокина Э. Э. et al., Журнал прикладной химии 2022 Т. 95 № 7 С. 919–923
The reaction of high-purity hydrogen at a pressure of 3 MPa and temperature in the interval 350–380°C with mixtures of commercial Mg and 10–50 wt % V in the form of powders with the particle size of 200 μm was studied to optimize the conditions for the hydrogenation of Mg, a promising material for hydrogen storage systems, and ...
Added: January 24, 2023
Институт физики металлов им. М.Н. Михеева УрО РАН, 2022.
Electronic properties of low-dimensional systems ; Structures and properties of the semiconductors with impurities of transition elements ; New Electronic phenomena and materials ...
Added: December 7, 2022
Ячменев А. Э., Лаврухин Д. В., Хабибуллин Р. А. et al., Оптика и спектроскопия 2021 Т. 129 № 6 С. 741–746
Экспериментальное сравнение характеристик фотопроводящих антенн - детекторов терагерцевого (ТГц) излучения на основе сверхрешеточных гетероструктур InGaAs/InAs/InAlAs с различными типами упругих напряжений в слоях. ...
Added: November 10, 2022
Shaginyan V. R., Msezane A. Z., Japaridze G. S. et al., Materials 2022 No. 15(11) Article 3901
This review considers the topological fermion condensation quantum phase transition (FCQPT) that explains the complex behavior of strongly correlated Fermi systems, such as frustrated insulators with quantum spin liquid and heavy fermion metals. The review contrasts theoretical consideration with recent experimental data collected on both heavy fermion metals (HF) and frustrated insulators. Such a method ...
Added: October 27, 2022