Spectrum and Physical Properties of C70 Under the External Electric Field

Xiang, Qianjin; Liu, Yuzhu; Zhang, Xiangyun; Duan, Yiqun; Abulimiti, Bumaliya; Xiang, Mei

doi:10.1007/s10876-019-01700-x

Cited by 13 publications

(3 citation statements)

References 25 publications

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“…Readily, the IR spectrum of the C 70 powders determined by the PAS method and that of the C 70 film measured by the absorption technique are shown in Figure (a,b), respectively; similarly, the sampling procedures of the powders and the film for C 70 samples were the same as those for C 60 samples. Likewise, the positions of the IR bands of the C 70 sample examined by the PAS technique for the powders and those scanned by the absorption method for the film appear to be in good agreement, as listed in Table S2 (see in the Supporting Information); ,− however, the profile of PAS for the powders and that of absorption for the film exhibit a slight difference. The strongest IR band of the C 70 powders is at 1431 cm –1 in the PAS spectrum, whereas that of the film is at 534 cm –1 in the absorption spectrum.…”

Section: Resultsmentioning

confidence: 69%

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Tseng,

Yang,

et al. 2024

Anal. Chem.

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Section: Resultsmentioning

confidence: 69%

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Tseng,

Yang,

et al. 2024

Anal. Chem.

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“…This observation suggests that the process of exciting the first nine states becomes notably more facile under higher EEF conditions. In lower excited states, the impact of EEF on excitation energy is pronounced [41]. As the EEF varies from 0 V • nm −1 to 9 V • nm −1 , there is a corresponding decrease in the excitation energy of the first excited state, transitioning from 3.3155 eV to 1.1271 eV.…”

Section: Changes In the Dissociation Energy Under Eefmentioning

confidence: 97%

Study on the dissociation properties and spectra of iodobenzene under external electric field

Tang,

Aizezi,

et al. 2024

Phys. Scr.

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In accordance with density functional theory (DFT), the characteristics of iodobenzene (C6H5I) under the impact of various external electric field (EEF) (0 V·nm-1~10.28 V·nm-1) are calculated, using B3LYP/LanL2DZ group. As evident from the computational results, an escalation in EEF corresponds to a decrease in total energy, an increase in dipole moment, elongation of the 6C-12I bond, contraction of the 2C-7H bond, and a reduction in the energy gap. With an increase in EEF, there is an observed enhancement in the intensity of infrared spectral characteristic peaks associated with the stretching and bending vibrations of the 6C-12I bond; The Raman spectral characteristic peak corresponding to the 6C-12I bond experiences a redshift. When EEF increases, the single point energy decreases first and then increases. The barrier almost disappears when EEF reaches 16.46 V·nm-1. Furthermore, as EEF attains higher magnitudes, the excitation energy of the first nine excited states experiences a reduction and the oscillator strength changes. Examining the impact of EEF on the characteristics and spectra not only offers a theoretical foundation for understanding the dissociation of iodobenzene but also provides valuable insights for the development of detection methods for other organic pollutants. This study serves as a theoretical reference point with broader implications in the realm of organic pollutant spectral detection methods.

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“…Although the NEGF method implicitly includes the electric field effect in self-consistent calculations, the structure under the external electric field is not clear. The application of the external electric field is feasible in theoretical simulations. , There have been several attractive works on the study of the material structure under an electric field, like bromobenzene, halon 2402, TiO 2 cluster, C 60 , C 70 , and endohedral fullerene material. Our research group − had reported the theoretical studies of the EF effect on the structures of [Ni n (L) 4 Cl 2 ] ( n = 3, 5, 7, L = oligo-α-pyridylamide), [Cr 3 (dpa) 4 LL′] (L, L′ = Cl, BF 4 , CCPh), and ( n , m ) [Cr 3 (PhPyF) 4 Cl 2 ] ( n = 2, 3, 4; m = 2, 1, 0).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on the Structures of Metal String Complexes Cr_n(L)₄Cl₂ (n = 3, 5, 7; L = Oligo-α-Pyridylamide) under the Effect of an Electric Field

et al. 2021

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To study the electronic structures and properties of [Cr n (L) 4 Cl 2 ] (n = 3, L = dpa: di(2-pyridyl)amido; n = 5, L = tpda: tripyridyldiamido; n = 7, L = teptra: tetrapyridyltriamine) metal string complexes, the BP86 method was used by considering the influence of the electric field (EF) applied parallel to the metal axis. As the EF increases, the migration of more positively charged Cr odd is more significant than that of Cr even , which results in alternating long−short Cr−Cr bonds. This happens because of the natural charges on the Cr odd of 1−3, which are more electropositive than those on Cr even . The electrons are pulled to the Cr and Cl(r) atoms at the high-potential side from Cl(l) at the low-potential side by the EF, which leads to asymmetrical FMOs. After the critical electric field (E c ), the configuration turns into a remarkably asymmetric one with alternating Cr−Cr quadruple bonds and weak interactions. The electrons are transferred from equatorial ligands (L) to metal chains. In the meantime, the asymmetry of the FMOs increases and the delocalization is further reduced, which affects the conductivity. Especially for [Cr 7 (teptra) 4 Cl 2 ], the delocalized electrons of HOMO are completely transformed into a localized model after the critical electric field. It is observed that this supports the electric switching phenomenon ascribed to the conformations of delocalized and localized electrons. In addition, the longer the length of the metal chain, the smaller the E c and the easier is for the complexes to be polarized by the EF.

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Spectrum and Physical Properties of C70 Under the External Electric Field

Cited by 13 publications

References 25 publications

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Study on the dissociation properties and spectra of iodobenzene under external electric field

Theoretical Studies on the Structures of Metal String Complexes Cr_n(L)₄Cl₂ (n = 3, 5, 7; L = Oligo-α-Pyridylamide) under the Effect of an Electric Field

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Spectrum and Physical Properties of C70 Under the External Electric Field

Cited by 13 publications

References 25 publications

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Analysis of Carbon Materials with Infrared Photoacoustic Spectroscopy

Study on the dissociation properties and spectra of iodobenzene under external electric field

Theoretical Studies on the Structures of Metal String Complexes Crn(L)4Cl2 (n = 3, 5, 7; L = Oligo-α-Pyridylamide) under the Effect of an Electric Field

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Product

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Theoretical Studies on the Structures of Metal String Complexes Cr_n(L)₄Cl₂ (n = 3, 5, 7; L = Oligo-α-Pyridylamide) under the Effect of an Electric Field