Evolving properties of two-dimensional materials: from graphene to graphite

Klintenberg, Mattias; Lebègue, Sébastien; Ortiz, C.J.; Sanyal, Biplab; Fransson, Jonas; Eriksson, Olle

doi:10.1088/0953-8984/21/33/335502

Cited by 86 publications

(62 citation statements)

References 46 publications

(66 reference statements)

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“…[25], peak A2 was attributed to a state about 0.8 eV below π * , which was mentioned in a rather old density of state (DOS) calculation of graphene [35]. However, in more recent DOS calculations [36][37][38], there does not exist any unoccupied state lower than π * state. We therefore believe that there is no such state in perfect graphene, and that the observation of peak A2 in Ref.…”

Section: Xanes Of Graphenementioning

confidence: 92%

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Krüger

Natoli

et al. 2015

Phys. Rev. B

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X-ray absorption near edge structure (XANES) of graphene, graphene oxide and diamond are studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C and C-O, and the proportions of these bondings at 800 • C are deduced by fitting them to the experimental spectrum.

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Section: Xanes Of Graphenementioning

confidence: 92%

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Krüger

Natoli

et al. 2015

Phys. Rev. B

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“…The main changes in the EEL spectra of fewlayer graphene observed experimentally were reproduced in loss functions calculated for monolayer graphene and bi-and trilayer graphene stacked as in graphite within the RPA approach. [25,74] The peaks corresponding to the p and p1r plasmons grown in amplitude and upshifted with the increase of the number of layers. The stronger modification in the p1r plasmon was attributed to higher sensitivity of total plasmon to the interlayer interaction.…”

Section: Stacked Graphene Layersmentioning

confidence: 99%

Many‐body effects in optical response of graphene‐based structures

Bulusheva

Sedelnikova

Окотруб

2015

Int J of Quantum Chemistry

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Graphene is an exciting material for optoelectronics and plasmonics. Its optical response may be changed under mechanical action, such as stretching or corrugation, and with confinement of a size in a certain direction. Theoretical investigations play an important role in interpretation of experimental data and stimulating a search for novel graphene architectures. Thereby, it is important to analyze restrictions of modern approaches in calculation of optical properties of graphene-based objects and, particularly, to reveal an impact of electron-electron and electron-hole interactions on the position and shape of optical features. Here, we review the recent progress in quantum-chemical calculations of monolayer and few-layer graphenes, graphene ripples, and dots in a light of optical excitations.

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“…[21,22] A chemical perspective on what one would expect as one moves down Group 14 is useful as one looks at much speculation in the literature.…”

Section: Carbon: Clearly Carbon (Open Circles Inmentioning

confidence: 99%

“…The 1D starting geometries shown in Figure 3 start simply enough with a linear chain (19), then branch out into wide angle zigzag (20), ladder (21), (3,3) single-walled nanotube (SWNT) (22), extended spirocycles (23 and 24), small angle zigzag (25), helical (26 and 27), hexagonal pipe (28), and cubic chain (29) geometries. Again, these are arranged in a rough order of increasing coordination number.…”

Section: Introductionmentioning

confidence: 99%

Exploring Group 14 Structures: 1D to 2D to 3D

Wen

Cahill

Hoffmann

2010

Chemistry A European J

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Various one-, two- and three-dimensional Group 14 (C, Si, Ge, Sn, and Pb) element structures at P = 1 atm are studied in this work. As expected, coordination number (CN)--not an unambiguous concept for extended structures--plays an important part in the stability of structures. Carbon not only favors four-coordination, but also is quite happy with pi-bonding, allowing three- and even two-coordination to compete. Highly coordinated (CN > 4) discrete carbon molecules are rare; that "saturation of valence" is reflected in the instability of C extended structures with CN > 4. Si and Ge are quite similar to each other in their preferences. They are less biased in their coordination than C, allowing (as their molecular structures do) CN = 5 and 6, but tending towards four-coordination. Sn and Pb 3D structures are very flexible in their bonding, so that in these elements four- to twelve-coordinate structures are close in energy. This lack of discrimination among ordered structures also points to an approach to the liquid state, consistent with the low melting point of Sn and Pb. The Group 14 liquid structures we simulate in molecular dynamics calculations show the expected, effective, first coordination number increase from 5.1 for Si to 10.4 for Pb. A special point of interest emerging from our study is the instability of potential multilayer graphene structures down Group 14. Only for C will these be stable; for all the other Group 14 elements pristine, unprotected, bi- and multilayer graphenes should collapse, forming "vertical" bonds as short as the in-plane ones.

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Evolving properties of two-dimensional materials: from graphene to graphite

Cited by 86 publications

References 46 publications

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Many‐body effects in optical response of graphene‐based structures

Exploring Group 14 Structures: 1D to 2D to 3D

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