2020
DOI: 10.1021/acs.jpclett.0c01351
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Electronic Energy Relaxation in a Photoexcited Fully Fused Edge-Sharing Carbon Nanobelt

Abstract: Carbon nanobelts are cylindrical molecules composed of fully fused edge-sharing arene rings. Because of their aesthetically appealing structures, they acquire unusual optoelectronic properties that are potentially suitable for a range of applications in nanoelectronics and photonics. Nevertheless, the very limited success of their synthesis has led to their photophysical properties remaining largely unknown. Compared to that of carbon nanorings (arenes linked by single bonds), the strong structural rigidity of… Show more

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Cited by 10 publications
(19 citation statements)
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“…Adiabatic excited state energies, gradients, and NACR are calculated on-the-fly by means of the collective electronic oscillators (CEO) approach , at the configuration interaction single (CIS) level of theory using the semiempirical Hamiltonian Austin model 1 (AM1) . Previous studies have tested this approach for a number of similar carbon based molecules where we have found semiquantitative agreement with experimental data and a higher level of electronic structure methods. ,,,, …”
Section: Methodsmentioning
confidence: 96%
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“…Adiabatic excited state energies, gradients, and NACR are calculated on-the-fly by means of the collective electronic oscillators (CEO) approach , at the configuration interaction single (CIS) level of theory using the semiempirical Hamiltonian Austin model 1 (AM1) . Previous studies have tested this approach for a number of similar carbon based molecules where we have found semiquantitative agreement with experimental data and a higher level of electronic structure methods. ,,,, …”
Section: Methodsmentioning
confidence: 96%
“…Distinct absorption peaks in the UV region (250–400 nm) are attributed to contributions of multiple independent states that are joined in bands according to their proximity in energy owing to inhomogeneous density of excited states. The presence of energy gaps between these bands suggests long-lived states during the nonradiative relaxation from the high-energy photoexcitation. , …”
mentioning
confidence: 99%
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“…[46][47][48][49][50][51][52][53][54][55][56][57][58][59][60] These methods have been previously applied to simulate the photoinduced electronic energy relaxation and redistribution in CPPs and related nanohoops. 61,62 Particularly, the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package 44 has been extensively applied to a variety of CPPs, 5,8 and related nanohoops, 26,63 nanobelts 64 and nanocages. 65 These previous investigations have revealed that structural modifications introduced in CPPs by various substitutions and insertions induce changes in the relative efficiency of the internal conversion process involving dynamical changes of the structures such the local planarization of the chain and concomitant changes in the specific exciton spatial localization (self-trapping) 53 occurring during the excited-state dynamics.…”
Section: Introductionmentioning
confidence: 99%