Electroluminescence properties of SiN molecule under different external electric fields

Xu, Guoliang; Hui-Xiang, Xie; Wei, Yuan; Zhang, Xianzhou; Liu, Yufang

doi:10.7498/aps.61.043104

Cited by 10 publications

(1 citation statement)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some of the first analyses of these molecules came in 1969 when argon and nitrogen matrix-isolation IR spectroscopy assigned several c-Si 2 O 2 IR peak assignments [21]. While debate has raged over the correct structural parameters for c-Si 2 O 2 [21][22][23], more recent studies have provided some refined spectral characterization of these molecules [24]. Even so, the vibrational and rotational spectral datasets for these molecules are not fully elucidated for comparison to experiment or astronomical observation.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C2O2 and Their Silicon-Containing Analogues

Harwick

Fortenberry

2023

Molecules

View full text Add to dashboard Cite

Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains. In this work, high-level quantum chemical data are provided to support such potential future astrophysical detection through the generation of predicted rovibrational data. Laboratory-based chemistry would also benefit from such aforementioned computational benchmarking considering these molecules’ historic computational and experimental elusiveness. Coupled-cluster singles, doubles, and perturbative triples, the F12b formalism, and the cc-pCVTZ-F12 basis set garner the rapid, yet highly trusted F12-TcCR level of theory leveraged presently. This current work points to all four molecules’ strong IR activity, coupled with large intensities, thus suggesting the potential for JWST detection. Although Si(O)OSi possesses a permanent dipole moment significantly larger than those of the other molecules of present interest, the significant abundance of the potential precursor carbon monoxide suggests that the dicarbon dioxide molecules may yet be observable in the microwave region of the electromagnetic spectrum. Thus, this present work details the likely existence and detectability of these four cyclic molecules, providing updated implications compared to previous work performed both experimentally and computationally.

show abstract

Section: Introductionmentioning

confidence: 99%

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C2O2 and Their Silicon-Containing Analogues

Harwick

Fortenberry

2023

Molecules

View full text Add to dashboard Cite

show abstract

Molecular simulation of the effect of plasma modification on the microscopic properties of polyimide

et al. 2022

View full text Add to dashboard Cite

Polyimide is often used as the insulating material of the repulsion coil, which needs to withstand the collision of the fast repulsion mechanism in high-speed motion and temperature rise. The polyimide molecular model was established in this study. The external electric field was applied to the model through the semi-empirical method to calculate the total molecular energy, dipole moment, molecular orbital energy, and energy gap of polyimide. It was found that the total molecular energy of plasma-modified polyimide was lower, the energy gap was smaller, and the corresponding molecular properties were more stable. Then, the cell models of ordinary polyimide and plasma-modified polyimide were established by molecular dynamics simulation. The effects of plasma modification on the micro properties of polyimide were studied and compared. The free volume, mean square displacement, cohesive energy density, mechanical properties, and relative dielectric constant of polyimide models with different modified ratios were calculated. The results show that the introduction of polar groups through plasma modification can inhibit the movement of the polyimide molecular chain and improve the thermal stability of the polyimide system. The mechanical properties of polyimide are also improved due to plasma modification, and the elastic modulus is the largest when the modification rate is 20%. At the same time, the relative dielectric constant of polyimide increases with the increase of the modification rate.

show abstract

SnS molecular structure and properties under external electric field

Huang¹,

Wang²,

Wan³

et al. 2013

Acta Phys. Sin.

View full text Add to dashboard Cite

Structure of the SnS ground state molecule is optimized by employing density functional theory (B3P86) method with 6-311++G** basis sets for S atom and SDB-cc-pVTZ for Sn atom. The effects of electric filed ranging from -0.04 to 0.04 a.u. are investigated on bond length, total energy, the highest occupied molecular orbital (HOMO) energy level, the lowest unoccupied molecular orbital (LUMO) energy level, energy gap, mulliken atomic charges, harmonic frequency and infrared intensity of SnS ground state molecule. The excited properties of SnS molecule under different electric fields are also studied by using time dependent density functional theory (TD-B3P86) method. The results show that the bond length and infrared intensity are proved to first decrease, then increase with the external field increasing, but the total energy, HOMO energy EH and harmonic frequency are found to first increase, then decrease. The LUMO energy EL and energy gap Eg are proved to decrease with positive direction electric field increasing. The transition wavelengths from the ground state to the first nine excited states increase with positive direction electric field increasing, but excited energies from the ground state to the first nine excited states decrease.

show abstract

Electroluminescence properties of SiN molecule under different external electric fields

Cited by 10 publications

References 17 publications

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C2O2 and Their Silicon-Containing Analogues

Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C2O2 and Their Silicon-Containing Analogues

Molecular simulation of the effect of plasma modification on the microscopic properties of polyimide

SnS molecular structure and properties under external electric field

Contact Info

Product

Resources

About