Structural models and electronic properties of cage-like C3N4 molecules |
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| Affiliation: | 1. Energy Convergence Research Center, Korea Institute of Science and Technology (KIST), 14-gil 5, Hwarang-ro, Seongbuk-gu, Seoul, 02792, Republic of Korea;2. Department of Energy and Environmental Engineering, Korea University of Science and Technology (UST), Yuseong-gu, Daejeon, 305-333, Republic of Korea;1. School of Physics & Materials Science, Anhui University, Hefei 230601, PR China;2. School of Electronic & Information Engineering, Hefei Normal University, Hefei 230601, PR China;3. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, PR China |
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| Abstract: | We have proposed the atomic models and, using the Hückel approach, studied the electronic properties of various kinds of nonspherical C3N4 cage molecules (octahedral-, cubic- and dodecahedral-like structures) assembled from triazine rings and nitrogen bridges. Results of Etot estimations reveal that octahedral-like cages (OLC) are the most stable ones. The carbon nitride cages have the HOMO–LUMO gaps in the interval 1.4–2.1 eV. This is the first reported comparison of the possible forms of nonspherical cage-like C3N4 molecules, which could be of interest to the current efforts in the synthesis of nanoscale-sized faceted forms of carbon nitride species. |
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