The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory

Pinheiro, Max; Cardoso, Daniely V. V.; Aquino, Adélia J. A.; Machado, Francisco B. C.; Lischka, Hans

doi:10.1080/00268976.2019.1567848

Cited by 12 publications

(9 citation statements)

References 69 publications

(76 reference statements)

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“…line defect or planar defects). [31][32][33][34][35][36][37][38] Raman spectrum is another effective mean to characterize graphene lattice defects. Two typical Raman features, D and G bands, are excited in the spectra (Figure 4d-f).…”

Section: Resultsmentioning

confidence: 99%

Atomic‐Molecular Engineering Tailoring Graphene Microlaminates to Tune Multifunctional Antennas

Shu

Cao

Zhang

et al. 2023

Adv Funct Materials

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Atomic‐molecular engineering is an effective way to accurately tailor the microstructures and components of materials at the micro‐nano scale, which can be applied to flexibly manipulate their electromagnetic (EM) response. Herein, graphene microlaminates with multi‐layer structure are fabricated by atomic cluster engineering and oxidative molecular layer deposition for the first time. The microlaminates enable a tunable EM loss (from 0.93 to 3.94 for imaginary permittivity and from 0.17 to 0.25 for imaginary permeability) by changing poly(3,4‐ethylenedioxythiophene) cycles, and the attenuation constant reaches 160. On this basis, multifunctional antennas are conceived, achieving frequency‐selective response that enables steady harvest of > 90% of EM energy from signal source, and tactfully recycling waste heat energy and mechanical energy. This study will furnish a new horizon for information transmission and artificial intelligence in the future.

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Section: Resultsmentioning

confidence: 99%

Atomic‐Molecular Engineering Tailoring Graphene Microlaminates to Tune Multifunctional Antennas

Shu

Cao

Zhang

et al. 2023

Adv Funct Materials

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“…Such defects change the material’s electronic properties. By the removal of carbon atoms from the regular honeycomb network, , dangling bonds are created, , which lead to an open-shell character of the defects and the induction of magnetism. − The open-shell character of the electronic structure leads to the occurrence of low-lying electronic states and gives rise to complex geometric variations. In the case of a single carbon vacancy, one carbon atom is missing in the regular hexagon, and one dangling bond occurs in the relaxed structure.…”

Section: Introductionmentioning

confidence: 99%

High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model

Nieman,

Oliveira,

Jayee

et al. 2023

J. Phys. Chem. A

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The nonplanar character of graphene with a single carbon vacancy (SV) defect is investigated utilizing a pyrene-SV model system by way of complete-active-space self-consistent field theory (CASSCF) and multireference configuration interaction singles and doubles (MR-CISD) calculations. Planar structures were optimized with both methods, showing the 3 B 1 state to be the ground state with three energetically close states within an energy range of 1 eV. These planar structures constitute saddle points. However, following the out-of-plane imaginary frequency yields more stable (by 0.22 to 0.53 eV) but nonplanar structures of C s symmetry. Of these, the 1 A′ structure is the lowest in energy and is strongly deformed into an L shape. Following a further out-of-plane imaginary frequency in the nonplanar structures leads to the most stable but most deformed singlet structure of C 1 symmetry. In this structure, a bond is formed between the carbon atom with the dangling bond and a carbon of the cyclopentadienyl ring. This bond stabilizes the structure by more than 3 eV compared to the planar 3 B 1 structure. Higher excited states were calculated at the MR-CISD level, showing a grouping of four states low in energy and higher states starting around 3 eV.

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“…Since graphene with vacancy is a complex system to analyze experimentally, the theoretical investigation based on the numerical approaches is highly anticipated to be useful. However, the estimated values by the ab-initio DFT calculations are rather widely distributed from 1.0µ B to 2.0µ B [1-5], depending on the use of different types of the exchange potential [6] as well as the treatment of the further corrections for the electron correlation [14,15]. Note also that the size of the free magnetic moment observed experimentally could not be simply estimated theoretically by the static one-body approximation because it fails to describe multiplet electronic structures and Kondo-like physics.…”

Section: Introducionmentioning

confidence: 99%

Local multiplet formation around a single vacancy in graphene: an effective Anderson model analysis based on the block-Lanczos DMRG method

Shirakawa,

Yunoki

2022

Preprint

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The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory

Abstract: Lischka (2019) The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory, Molecular

Cited by 12 publications

References 69 publications

Atomic‐Molecular Engineering Tailoring Graphene Microlaminates to Tune Multifunctional Antennas

Atomic‐Molecular Engineering Tailoring Graphene Microlaminates to Tune Multifunctional Antennas

High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model

Local multiplet formation around a single vacancy in graphene: an effective Anderson model analysis based on the block-Lanczos DMRG method

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