Theoretical Study On The Structure,stability,and Chemical Bonding Of Phosphorus-boron Binary Clusters P_xB_y(1?x?2,3?y?8)

The development of science and technology in today's world is changing with each passing day,and the requirements for materials are becoming more and more demanding.The research on new inorganic materials is urgent,and the actual material research is difficult to comprehensively analyze the properties of materials due to synthetic and technical reasons.Based on the good application prospects of pure boron clusters and doped boron clusters in storage and materials,we have designed a research topic of phosphoboron binary clusters,aiming at theoretical prediction of the physical and chemical properties of new inorganic materials,through corresponding theories.Research predicts the special properties of inorganic materials.This paper is a theoretical study of phosphorus-doped boron clusters with non-metallic atoms using density functional theory.The calculation method and research contents are as follows:The initial structure of the phosphorus-boron binary cluster was generated by the?CK?program.The initial structure of the boron-doped boron cluster was optimized by density functional theory.Finally,the ab initio calculation method was used to calculate the single-point energy of the stable structure.Find the most stable structure in the world.In order to facilitate the analysis of the stability of the phosphorus-doped boron cluster stable structure,the calculation formulas of E_b,?E₁,?E₂ are defined.To study the ability of the stable structure to lose electrons,we calculated the ionization energy,electron affinity and stable structure HOMO-LUMO gap value of the stable structure.In addition,we use the adaptive natural density partitioning program?AdNDP?to study the bonding of stable structures and the simulation of infrared spectra and photoelectron spectroscopy of stable structures.Through a comprehensive study of the stable structure of the phosphorus-boron binary cluster,it is found that the arrangement of the stable structure is that the boron atoms are arranged in a concentrated manner,the phosphorus atoms are arranged on the periphery of the structure,and as the number of boron atoms increases,the boron atoms The growth arrangement is in a zigzag extension.For a single phosphorus atom doped boron cluster,when the boron atom is even,the stable structure formed has high stability,and it is also verified in the calculation and analysis of ionization energy and electron affinity.Theoretical studies on the doping of boron clusters with two phosphorus atoms have found that among the clusters of this type,the P₂B₄ molecule is the most stable of the two boron-doped boron clusters,and the stability analysis,ionization energy and electron affinity The data analysis of the trend has also proved this conclusion.The spectral analysis of the phosphorus-boron binary clusters shows that in the low wavenumber,the in-plane bending vibration of the boron-boron bond and the boron-boron bond is mainly at the high wave number,mainly the symmetric stretching of the boron-boron bond and the boron-boron bond.Vibration and asymmetric stretching vibration.