Based On The Computational Exploration Research Of The Porous Structure Of Superatoms And G-C₃N₄

In this paper,we have studied the application of metal clusters and the electronic structure and properties of two-dimensional material graphite phase C₃N₄ by the first-principles calculation method of density functional theory using Gaussian 09 and VASP software packages.In the first part,we are inspired by the close-borane B₁₂H₁₂,which forms an electron shell enclosed by the combination of two other electrons in the gas phase,is considered to be a stable dianion structure because it has(n+1)pairs of electrons(n is a certain number of polyhedral structures)to satisfy the Wade-Mingos electron counting rule,the energy combined with the second electron is 0.9 e V.Therefore,we use the ability of this type cluster to against electron emission to obtain its stable valence state,which extend the two-dimensional periodic table of the elements in the third dimension.The third dimension is defined by the size,composition and corresponding valence state of the cluster.Similarly,we use the electron counting rules of Jellium,Octet and Wade-Mingo,and through the experimental synthesis of Al₁₃ model clusters,because of the additional electrons obtained,the electron shell is closed and becomes the beginning of a stable configuration.We have first time examined the effects of the ligand adsorption on the Al^–₁₃ etc.icosahedral metallic clusters which have the electronic stabilities due to the completed filled1S²1P⁶1D¹⁰2S²1F¹⁴2P⁶ jellium electronic shell.Interestingly,the X₁₂G₁₂^2–and Mg X₁₁G₁₂^3–(X=Al,Ga,In and G=BO,CN)are found to be stable dianions and trianions with the>3.59 V for the former and the>0.37 e V for the latter against electron emission in gas phase,adding new members to the super-chalcogens and super-pnictogens,respectively,calling for further theoretical and experimental investigations.In the second part,we started from the first experimentally synthesized thin film of C₃N₄,and carried out theoretical electronic property research on the structure of the two-dimensional graphite phase.We found that there are two similar structures in the graphite phase C₃N₄,one of which is composed of triazine.The structure of the two-dimensional C₃N₃ring with the ring as the structural unit and the C₆N₇ ring with the 3-s-triazine ring as the structural unit,the rings are connected by the N atom,in the two different isomeric structures,3-s-triazine ring energy is lower and more stable,so the research on the structure shows that g-C₃N₄ with 3-s-triazine ring as the structural unit is not a well-known full-planar structure,but the undulating wrinkled structure and the energy is 0.55 e V lower than the planar configuration.From this,we proved through a series of calculation methods that the planar structure is only a metastable configuration,and the buckle structure is the final stable structure.