A modulation method of endohedral fullerene material: Using the external electric field

Xiang, Qianjin; Liu, Yuzhu; Chen, Yu; Long, Jinyou

doi:10.1016/j.cplett.2020.137849

Cited by 5 publications

(4 citation statements)

References 30 publications

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“…EEF has a profound impact on the properties of molecules, potentially influencing the breaking of chemical bonds [18,19]. Therefore, applying an EEF emerges as a viable method for investigating molecules [20][21][22][23]. However, as we know, there have been no reported instances of applying this method to study iodobenzene.…”

Section: Introductionmentioning

confidence: 99%

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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Section: Introductionmentioning

confidence: 99%

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

Tang,

Aizezi,

et al. 2024

Phys. Scr.

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“… − This hinders the rational adjustment of interfacial coupling to achieve an ordered arrangement of the encapsulated atom at elevated temperatures. Furthermore, the electric field, unavoidably introduced by the bias voltage, can also disturb stability due to the diverse intramolecular dipole moments of the EMFs with varied metal positions. , In this context, understanding the synergetic effect of the electrode and electric field on the stability of the encapsulated metal within the fullerene cage becomes crucial for comprehending the dynamics of EMFs and exploring their potential applications in molecular ferroelectricity and ferromagnetism, − which are still far less explored.…”

Section: Introductionmentioning

confidence: 99%

Electrode-Supported Endohedral Metallofullerenes: Insights into the Confined Internal Dynamics

Yang,

Wang,

Chu

et al. 2024

Inorg. Chem.

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Endohedral metallofullerenes show great promise as molecular-scale memory units due to their robust architecture and protective capability for encapsulated atoms. However, the flat potential-energy surface within the cage often results in a severe disorder of encapsulated atoms. Here, we focused on prototypical systems involving Li@C 60 on metallic surfaces, emphasizing the electrode's confinement effect on caged dynamics. We demonstrated that the varying interfacial stabilities induced by Li motion predominantly depend on the synergetic effect of van der Waals forces and covalent bonds rather than the previously assumed electrostatic interactions. We unveiled that the repulsion effect between encapsulated atom and the metal electrode primarily arises from the antibonding states between the metal states below the Fermi level and the degenerated frontier orbitals from HOMO−4 to HOMO. By manipulating orbital interactions, we observed an ordered arrangement of the encapsulated atom on Rec-Pt(111) at room temperature. Furthermore, our findings underscore the disruptive influence of electric fields on the stability of distinct Li positions, a phenomenon closely tied to the dipole moment induced by Li motion. This research provides a new perspective on the confined internal dynamics of endohedral metallofullerenes by manipulating cage−electrode interactions, contributing to precisely controlled molecular electronics.

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“…The environment is filled with external electric fields formed by electromagnetic waves and charged particles. External electric fields greatly affect the molecules' chemical and physical properties, including vibration frequency shifts and chemical bond breaking [17,18], making applying an external electric field a viable method for studying molecule properties [19][20][21]. However, to our knowledge, the application of this method in DMSO has never been reported.…”

Section: Introductionmentioning

confidence: 99%

Study on the physical and chemical properties of dimethyl sulfoxide under the external electric field

Han,

Feng,

Aizezi

et al. 2023

Phys. Scr.

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Dimethyl sulfoxide (DMSO) is a versatile solvent used in many fields such as medicine and organic synthesis, whereas it is poisonous and harmful to human health. Physical and chemical properties, including bond length, dipole moment, total energy, frontier orbital energy, infrared absorption spectrum as well as the Raman spectrum of the DMSO molecule under an external electric field ranging from 0 to 0.03 atomic units were calculated by using the density functional theory (DFT) with the B3LYP/6-311G++(2d, p) basis set. According to the calculation, it has been found that as the external electric field increases, the two strongest infrared absorption peaks redshift and change in intensity. At the same time, a distinct new characteristic peak emerges in the Raman spectrum when the electric field is applied. Moreover, the Raman characteristic lines of DMSO were detected based on a self-designed Raman spectrometer. The potential energy curves under the increasing electric field were obtained by scanning the single-point energy along the S=O bond with the method B3LYP/6-311G (d, p). By fitting a linear curve between the potential barrier and the electric field, the intensity of the field corresponding to the zero potential barrier was computed. The results provide important theoretical references for further research about the DMSO’s physical and chemical properties and indicate that the structure and properties of molecules change significantly under an external electric field.

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A modulation method of endohedral fullerene material: Using the external electric field

Cited by 5 publications

References 30 publications

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

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

Electrode-Supported Endohedral Metallofullerenes: Insights into the Confined Internal Dynamics

Study on the physical and chemical properties of dimethyl sulfoxide under the external electric field

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