A theoretical investigation on the chemical environment of pyrazine-2,3-dicarbonitrile and phthalonitrile: Density functional theory (DFT) calculation and experimental verification

He, Xiancong; Chen, Menghao; Lv, Juan; Xiao, Hang; Wu, Hao; Zhou, Ru; Hu, Jianghuai; Zeng, Ke; Yang, Gang

doi:10.1016/j.molstruc.2023.136117

Cited by 2 publications

(1 citation statement)

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“…However, it fails to capture the state of intermolecular chemical reactions accurately. On the other hand, first-principle atomic dynamics can accurately describe the chemical reactions between atoms in computational systems [ 19 , 20 , 21 ]. However, the extensive computational cost associated with first-principal MD simulations, which involve many molecules, limits their application in CMP.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Removal Mechanisms of SiC in Hydrogen Peroxide Solution

Man,

Sun,

Wang

et al. 2024

Micromachines

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To elucidate the atomic mechanisms of the chemical mechanical polishing (CMP) of silicon carbide (SiC), molecular dynamics simulations based on a reactive force field were used to study the sliding process of silica (SiO2) abrasive particles on SiC substrates in an aqueous H2O2 solution. During the CMP process, the formation of Si-O-Si interfacial bridge bonds and the insertion of O atoms at the surface can lead to the breakage of Si-C bonds and even the complete removal of SiC atoms. Furthermore, the removal of C atoms is more difficult than the removal of Si atoms. It is found that the removal of Si atoms largely influences the removal of C atoms. The removal of Si atoms can destroy the lattice structure of the substrate surface, leading the neighboring C atoms to be bumped or even completely removed. Our research shows that the material removal during SiC CMP is a comprehensive result of different atomic-level removal mechanisms, where the formation of Si-O-Si interfacial bridge bonds is widespread throughout the SiC polishing process. The Si-O-Si interfacial bridge bonds are the main removal mechanisms for SiC atoms. This study provides a new idea for improving the SiC removal process and studying the mechanism during CMP.

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Section: Introductionmentioning

confidence: 99%