P <sub> 6 </ Sub> Cluster Structure And The Nature Of Theoretical Research, As Well As Fc (o) O Radical With No Reaction Mechanism, Quantum Chemical Study

The nanometer material and technology is the most alive subject branch, with very abundant research connotation in the nanometer of scientific and technological fields, and nanometer material is occupying central position in research application of the whole new material. The atomic cluster is one of the elementary cell which forms nanometer body, membrane,multilevel membrane and nanometer structure, so the theoretical research for ground-state structures, energy level distribution and electronic properties of its is one of the important subject in the design of micro structure of new material, and has great signification in "custom-made"new material with specific performance. In this paper, the geometries and electronic structures of P6 clusters have been calculated by use of the density function theory (DFT)Becke 3LYP method. On this basis, the stabilities, energy levels and thermodynamic properties of P6 clusters are researched systematically. Moreover, Density function theory is performed to study the reaction mechanism of the reaction of FC(O)O with NO.The main contents are the following:1,Based on HartreeFock(HF), B3LYP of density functional theory(DFT) and second order perturbation theory MP2 method with basis set of 6-31G*, 6-311G*, cc-pVDZ and cc-pVTZ, we studied eight kinds of P6 clusters and discussed the geometries, stabilities,electronic structures and vibrational frequencies of the isomers. Then we compared the stabilities and the electrical conductivities of P6 isomers. The results indicate that the most stable c is C2v group,and the most unstable h is D3h group by comparing the relative energies of different isomers, the stability for P6 isomers derived by every methods at every levels is almost consistent,the order of stabilitiy for P6 isomers are c > f > a > d > e> g> b > h, and we also find the g has the best electrical conductivity.2,Based on B3LYP of density functional theory(DFT) method with basis set of 6-311G*, we study eight kinds of P6 clusters and discuss the geometries, energy levels,thermodynamic properties of the isomers. Then the HOMO-LUMO gaps and the chemical activation of P6 clusters are investigated.The results show that the HOMO and LUMO of the ground states of P6 clusters are negative, the Eg of the structure g is narrower, and the chemical activation strengthens. Finally,we get the relationships of thermodynamic functions with temperature about the c isomer.3,Density function theory was performed to study the reaction mechanism of the reaction of FC(O)O with NO. The geometric configurations of reactants , intermediates , transition states and products were optimized by B3LYP method at 6-311G(d,p) level. The energies of stationary points along the pathway were calculated at CCSD(T) level. Intermediates and transition states were confirmed by the results of vibrational analysis. From the results of the reaction mechanism of the reaction of FC(O)O with NO , one can see that the reaction of FC(O)O+NO has four pathways and several steps. Comparing the four pathways'activation energies, one can find that the pathway FC(O)O+NOâ†'M3â†'TS6â†'M5â†'FNO+CO2 is the main reaction pathway and FNO radical and CO2 are the main products , which is in good agreement with literature.