2014
DOI: 10.3762/bjnano.5.98
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Classical molecular dynamics investigations of biphenyl-based carbon nanomembranes

Abstract: Summary Background: Free-standing carbon nanomembranes (CNM) with molecular thickness and macroscopic size are fascinating objects both for fundamental reasons and for applications in nanotechnology. Although being made from simple and identical precursors their internal structure is not fully known and hard to simulate due to the large system size that is necessary to draw definite conclusions. Results: We performed large-scale classical molecular dynamics investigations of biphenyl-based carbon nanomembranes… Show more

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Cited by 12 publications
(13 citation statements)
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“…Upon crosslinking the X‐ray photoelectron spectroscopy (XPS) shows a reduction of the carbon content by approximately 5–10%, whereas the near edge X‐ray absorption spectroscopy (NEXAFS) demonstrates a decrease of the aromaticity in comparison to the pristine BPT SAM . These observations are in agreement with the molecular dynamic calculations suggesting a partial dissociation of the aromatic rings upon crosslinking which additionally promotes it. The XPS/UPS, low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) studies demonstrate a significant reorganization at the monolayer/metal substrate interface upon electron irradiation resulting in a loss of the long range order (Fig.…”
Section: Conversion Of Aromatic Sams Into Cnmssupporting
confidence: 80%
“…Upon crosslinking the X‐ray photoelectron spectroscopy (XPS) shows a reduction of the carbon content by approximately 5–10%, whereas the near edge X‐ray absorption spectroscopy (NEXAFS) demonstrates a decrease of the aromaticity in comparison to the pristine BPT SAM . These observations are in agreement with the molecular dynamic calculations suggesting a partial dissociation of the aromatic rings upon crosslinking which additionally promotes it. The XPS/UPS, low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) studies demonstrate a significant reorganization at the monolayer/metal substrate interface upon electron irradiation resulting in a loss of the long range order (Fig.…”
Section: Conversion Of Aromatic Sams Into Cnmssupporting
confidence: 80%
“…[16] This picture is supported also by a UV-Vis spectroscopic study of the refractive indexes of the monolayers. [21] Moreover, recent molecular dynamic calculations suggest [22] that a partial dissociation of the aromatic rings can also take place in the BPT SAM upon this process, which is in agreement with some desorption of carbon observed by X-ray photoelectron spectroscopy (XPS). [23] The XPS data also show that the electron irradiation-induced crosslinking results in the formation of new sulphur species and reconstruction of the sulphur/gold interface.…”
Section: Introduction: Materials Synthesis With Electron Beamssupporting
confidence: 60%
“…50,51 The formation of a network might also require an interlinking of the lower phenyls along one direction and of the upper ones along a different direction. 24 The twist angle of a BPT−SAM consisting of the CN functional group was determined to be 41°. 52 However, the twist angle of a pristine BPT−SAM has not yet measured so far.…”
Section: ■ Results and Discussionmentioning
confidence: 99%