Guangfu Ji

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Cation-π or cation-π-π interaction between one cation and one or two structures bearing rich π-electrons (such as benzene, aromatic rings, graphene, and carbon nanotubes) plays a ubiquitous role in various areas. Here, we analyzed a new type interaction, cation⊗3π, whereby one cation simultaneously binds with three separate π-electron-rich structures.(More)
The electronic structure and vibrational properties of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) have been studied using density functional theory within the local density approximation. The results show that the states of N in the ring make more important contributions to the valence bands than these of C and(More)
The geometries, lattice parameters, electronic structures, XRD spectra and optical properties of the 3-nitro-1,2,4-triazol-5-one (NTO) crystals at high pressure (2, 4, 6, 8 and 10GPa) have been studied using density functional theory within the generalized gradient approximation implemented using ultrasoft pseudo-potentials. The computational results show(More)
To further understand the structure of graphene oxide, several structures of graphene oxide were systematically investigated using density functional theory (DFT). Our models consisted of a hexagonal in-plane structure of graphene with epoxy groups, and different oxidation levels. We found that different arrangements of these units yielded a range of(More)
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