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Screening for Planar Carbon Allotropes Using Structure Space Sampling
journal contribution
posted on 2020-03-09, 19:01 authored by Xiaoxia Yang, Jiaxiang Wang, Jiming Zheng, Meng Guo, Rui-Zhi ZhangA space-sampling
method is used to evaluate which theoretically
proposed planar carbon allotropes may be experimentally realized.
The key idea is that the frequency of occurrence of an allotrope measures
its realizability in experiments. The frequency of occurrence is determined
in three steps: first, 6840 random planar structures are generated
using a topology-based generator, then these structures are relaxed
using density functional theory calculations, and finally, 1662 distinct
structures are found by merging the same structures and structures
with high frequencies of occurrence are identified. By plotting the
frequency of occurrence against the total energy, two allotropes that
have not been synthesized yet are proposed. In the two allotropes,
OP graphene-Z is more likely to be experimentally realized when accounting
for other synthesizability criteria. The relationship between the
frequency of occurrence and the geometry structure is also analyzed.
Our results shed some light on the direction of the synthesis effort
for graphene-like planar allotropes.