First-principles study of oxygen-terminated periodically porous graphene

Our results showed that the two oxygen atoms replacing the hydrogen atoms tend to be separated as far as possible at the polyphenylene super-honeycomb network pores

Jinwoong Chae; Gunn Kim

2020

Scholarcy highlights

  • First-principle calculations were conducted on porous graphene structures to compare the properties of a polyphenylene super-honeycomb network with those of an oxygen-terminated PSN obtained from oxygen substitution
  • The band structures, densities of states, and simulated STM images were presented along with the infrared and Raman spectra, which could distinguish the properties of O-PSN from PSN
  • Our results showed that the two oxygen atoms replacing the hydrogen atoms tend to be separated as far as possible at the PSN pores
  • Our results showed that the two oxygen atoms replacing the hydrogen atoms tend to be separated as far as possible at the polyphenylene super-honeycomb network pores

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