4.8 Article

Examining the Long-Range Effect in Very Long Graphene Nanoribbons: A First-Principles Study

Related references

Note: Only part of the references are listed.
Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Chemistry, Multidisciplinary

Mechanochemical Molecular Migration on Graphene

Sayan Banerjee et al.

Summary: In this study, we investigate the use of graphene curvature for directional molecular motion and provide atomistic insights into curvature-dependent molecular migration. We demonstrate that the migration of molecules on wrinkled/rippled graphene sheets preferentially occurs from positive to negative curvature regions. Based on these findings, we suggest exploring other two-dimensional materials for controlled molecular motion.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Multidisciplinary Sciences

Synthesis of a magnetic π-extended carbon nanosolenoid with Riemann surfaces

Jinyi Wang et al.

Summary: The authors have successfully synthesized a metal-free pi-extended carbon nanosolenoid material with a helical structure and demonstrated its unique photophysical and magnetic properties. The helical molecular structure and high spin density of the material were observed through direct imaging and magnetic susceptibility measurements. This material holds potential for the development of electronic and spintronic devices.

NATURE COMMUNICATIONS (2022)

Article Chemistry, Physical

Towards chirality control of graphene nanoribbons embedded in hexagonal boron nitride

Hui Shan Wang et al.

Summary: Utilizing oriented trenches in h-BN as templates, armchair and zigzag graphene nanoribbons with chirality-dependent electrical and magnetic conductance properties were successfully grown, offering a promising route for integrated circuitry of atomic thickness. Fabricating edge-specific GNRs in the lattice of h-BN remains a significant challenge despite the developed two-step growth method for achieving sub-5-nm-wide zigzag and armchair GNRs. Conductance measurements show that different widths of zigzag GNRs exhibit openings of the bandgap inversely proportional to their width, while armchair GNRs display fluctuation in this relationship.

NATURE MATERIALS (2021)

Article Chemistry, Physical

Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport

Michele Pizzochero et al.

Summary: Our study reveals the structural disorder in bottom-up zigzag graphene nanoribbons and its impact on magnetism and electronic transport. Edge-missing m-xylene units are identified as the most common point defects, acting as spin-1 paramagnetic centers and leading to spin-polarized charge transport. The electronic conductance across graphene nanoribbons is found to be more sensitive to bite defects forming at the zigzag edges than at the armchair ones.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Evolution of the Topological Energy Band in Graphene Nanoribbons

Qiang Sun et al.

Summary: Recent application of topological theory in graphene nanoribbons (GNRs) has led to the prediction of topological quantum states in junctions connecting GNRs of different classes, resulting in the generation of tunable band gaps and band widths in frontier GNR electronic bands. In this study, GNR structures with single topological junctions, dimerized junctions, and multiple coupled junctions were fabricated with atomic precision through on-surface synthesis. Structural and electronic properties were investigated using scanning tunneling microscopy and spectroscopy, supported by tight-binding theory. The one-dimensional superlattice of topological junction states was described using an effective two-band tight-binding Su-Schrieffer-Heeger (SSH) type model considering two alternating coupling motifs.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Review Physics, Applied

Graphene nanoribbons for quantum electronics

Haomin Wang et al.

Summary: Graphene nanoribbons, as a family of one-dimensional materials with a graphitic lattice structure, have shown high mobility, current-carrying capability, and versatile electronic properties, making them promising candidates for quantum electronic applications. Recent progress has been made in the atomically precise bottom-up synthesis of GNRs and heterojunctions, as well as in the production of semiconducting GNR arrays on insulating substrates, indicating a potential for large-scale digital circuits. In the near future, GNRs could become competitive candidate materials in quantum information sciences.

NATURE REVIEWS PHYSICS (2021)

Article Chemistry, Physical

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

Van Quan Vuong et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Multidisciplinary Sciences

Imaging covalent bond formation by H atom scattering from graphene

Hongyan Jiang et al.

SCIENCE (2019)

Article Chemistry, Physical

Metal doped armchair graphene nanoribbons: electronic structure, carrier mobility and device properties

J. N. Han et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

Concentration Dependence of Dopant Electronic Structure in Bottom-up Graphene Nanoribbons

Zahra Pedramrazi et al.

NANO LETTERS (2018)

Article Multidisciplinary Sciences

Engineering of robust topological quantum phases in graphene nanoribbons

Oliver Groning et al.

NATURE (2018)

Article Multidisciplinary Sciences

Topological band engineering of graphene nanoribbons

Daniel J. Rizzo et al.

NATURE (2018)

Article Chemistry, Multidisciplinary

Cooperative Spin Transition of Monodispersed FeN3 Sites within Graphene Induced by CO Adsorption

Qin-Kun Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

Julian J. Kranz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Multidisciplinary

Doping with Graphitic Nitrogen Triggers Ferromagnetism in Graphene

Piotr Blonski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Basic Insights into Tunable Graphene Hydrogenation

Ricarda A. Schafer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Multidisciplinary Sciences

On-surface synthesis of graphene nanoribbons with zigzag edge topology

Pascal Ruffieux et al.

NATURE (2016)

Article Multidisciplinary Sciences

Atomic-scale control of graphene magnetism by using hydrogen atoms

Hector Gonzalez-Herrero et al.

SCIENCE (2016)

Article Physics, Condensed Matter

Study of Nitrogen terminated doped zigzag GNR FET exhibiting negative differential resistance

Santosh Kumar Gupta et al.

SUPERLATTICES AND MICROSTRUCTURES (2015)

Article Chemistry, Multidisciplinary

Chemistry Makes Graphene beyond Graphene

Lei Liao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Materials Science, Multidisciplinary

Long-range interactions between substitutional nitrogen dopants in graphene: Electronic properties calculations

Ph. Lambin et al.

PHYSICAL REVIEW B (2012)

Article Multidisciplinary Sciences

Dislocation-Driven Deformations in Graphene

Jamie H. Warner et al.

SCIENCE (2012)

Article Physics, Multidisciplinary

Defects, quasibound states, and quantum conductance in metallic carbon nanotubes

HJ Choi et al.

PHYSICAL REVIEW LETTERS (2000)