Carbon sp chains in graphene nanoholes

Castelli, Ivano E.; Ferri, Nicola; Onida, Giovanni; Manini, Nicola

doi:10.1088/0953-8984/24/10/104019

Cited by 18 publications

(16 citation statements)

References 83 publications

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“…The combined characterization of end-capped spCCs by MWRR and IR spectroscopy (complemented by DFT calculations) allowed us to propose a paradigm for the full identification of general spCCs-containing compounds: MWRR spectroscopy allows the identification of different chain lengths, while IR allows distinguishing families of chains with different terminations (if present). The combination of the two techniques represents therefore a very powerful tool for the characterization of complex carbon-based materials [46][47][48][49]. Figure 1 (a) UV-vis absorption spectra of dinaphthylpolyynes of different chain length measured by using the diode array detector interfaced to the column of the HPLC.…”

Section: Discussionmentioning

confidence: 99%

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Cinquanta

Ravagnan

Castelli

et al. 2011

The Journal of Chemical Physics

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We perform a systematic investigation of the resonance and vibrational properties of naphthyl-terminated sp carbon chains (dinaphthylpolyynes) by combined multi-wavelength resonant Raman (MWRR) spectroscopy, ultraviolet-visible spectroscopy, and Fourier-transform infrared (FT-IR) spectroscopy, plus ab initio density functional theory (DFT) calculations. We show that the MWWR and FT-IR spectroscopies are particularly suited to identify chains of different lengths and different terminations, respectively. By DFT calculations, we further extend those findings to sp carbon chains end-capped by other organic structures. The present analysis shows that combined MWRR and FT-IR provide a powerful tool to draw a complete picture of chemically stabilized sp carbon chains.

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Section: Discussionmentioning

confidence: 99%

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Cinquanta

Ravagnan

Castelli

et al. 2011

The Journal of Chemical Physics

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“…To obtain the equilibrium configurations and the electronic properties of the several competitive structures, we employed density functional theory (DFT) simulations, with a well-established approach [8,9,10,11,12,13,14,15,16,17,18,19,20]. We used both local density approximation (LDA) and a general gradient approximation [21,22] in the Perdew-Burke-Erzoff (PBE) [23] formulation, with ultrasoft pseudo-potentials to account for core electrons [24] as implemented in Quantum Espresso [25].…”

Section: Structural Propertiesmentioning

confidence: 99%

Protomene: A new carbon allotrope

Delodovici

Manini

Wittman

et al. 2018

Carbon

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We introduce a new carbon allotrope named protomene. Its crystal structure is hexagonal, with a fully-relaxed primitive cell involving 48 atoms. Of these, 12 atoms have the potential to switch hybridization between sp 2 and sp 3 , forming dimers. By means of DFT simulations, we have identified the equilibrium structure of protomene, and estimate that it is 2% less bound than diamond. We have also estimated the amplitude of its direct band gap to be 3 eV, and predicted the X-ray diffraction pattern and phonon modes.

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“…[8] Because polyynes are among the p-conjugated systems with the simplest conceivable structure (an alternated sequence of single and triple CC bonds), they have long attracted scientific interest and have been the subject of several theoretical studies. [10][11][12][13][14][15][16][17][18][19][20][21][22] Furthermore, due to their structural simplicity, polyynes are molecular models that clearly highlight the intriguing physics of one-dimensional systems. [12] Theory has been also very supportive for the interpretation of the spectroscopic properties of several systems containing sp-carbon chains.…”

Section: Introductionmentioning

confidence: 99%

Structure and chain polarization of long polyynes investigated with infrared and Raman spectroscopy

Agarwal

Lucotti

Fazzi

et al. 2013

J Raman Spectroscopy

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Symmetrically and unsymmetrically endcapped polyynes (triisopropylsilyl - TIPS - and super trityl endcapping groups) have been studied with density functional theory calculations and Raman and infrared spectroscopy. This spectroscopic investigation provides general guidelines for studying the vibrational and structural features of sp-carbon-based materials, which nowadays are at the center of growing interest for the potential applications of nanostructured carbon materials in molecular electronics. On the basis of the description of CC stretching modes of polyynes in terms of longitudinal optical phonons of the parent infinite sp-carbon chain, we have carried out the complete assignment of the observed infrared and Raman features in the 2300-1900 cm-1 range, for chain lengths in the range 4-20 triple bonds. This allows demonstration of polarization effects induced by an unsymmetric structure and deviations from chain linearity in long polyynes

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Carbon sp chains in graphene nanoholes

Cited by 18 publications

References 83 publications

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Protomene: A new carbon allotrope

Structure and chain polarization of long polyynes investigated with infrared and Raman spectroscopy

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