ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.
de Mendiburu, agricolae: Statistical Procedures for Agricultural Research, r package version 1.3-7 (2023)
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A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.