硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法，优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构，能量，电子能带和电荷密度分布。结果表明，硅铝酸银为层状的周期结构，具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上，桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低，但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示，Ne(II)原子主要受库仑极化的影响，其电子能带的能量较高，Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。

First principle calculation for the absorption of neon in molecular sieve of silver silicon-aluminate

By using the density functional theory (DFT) and local density approximation (LDA) method based on the first principle, the lattice geometries, energies, electronic bands and charge density distributions are optimized and calculated for the silicon aluminum acid silver molecular sieve and its derivatives of adsorption Neon atoms. The results show that the lattice of silicon aluminum acid silver salt is layered in a periodic structure with holes with holes of a diameter of a=5.390 Å. It is beneficial in energy to the adsorption of neon atoms near the bridge oxygen atom (site I) and the surface Ag+ ions (site II). Although the neon atom at site I has the lowest energy, but the repulsion barrier from SiO4 tetrahedral is not conducive to the neon absorption in dynamics. The electronic bands and charge distributions shows that the neon atom at site II is mainly affected by the Coulomb polarization with higher electronic bands energy, and the covalent interaction of the neon at site I with the bridge oxygen atom can reduce the electronic band energy.