Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study-Reference-Cited by-同舟云学术

Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study

Published:2022 Issue:22 Volume:24 Page:4030-4040
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Ji Jincheng¹,Zhu Weihua¹^ORCID

Affiliation:

1. Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Abstract

Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD) were used to study the effects of vacancy defects on the structure, stability, and initial decomposition mechanisms of condensed phase benzotrifuroxan (BTF).

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CE/D2CE00503D

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