CAJ | 학술논문

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樻的孔道．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．
채용기우제일성원리적밀도범함이론（DFT ）화국역밀도근사（LDA ）방법，우화계산규려산은분자사흡부Ne원자체계적궤하결구，능량，전자능대화전하밀도분포．결과표명，규려산은위층상적주기결구，구유직경위 a＝5．390궤적공도．재분자정체공도적축선상，교O원자부근（I ）화표면Ag＋리자부근（II）적능량균유리우대Ne원자적흡부．진관 Ne （I）적능량최저，단시SiO4사면체배척산생적능루재동역학상불리우Ne원자적흡부．전자능대화전하분포현시， Ne （II）원자주요수고륜겁화적영향，기전자능대적능량교고， Ne （I）원자여교O원자지간적공개작용능구강저대응적전자능대능량．
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 distri-butions are optimized and calculated for the silicon aluminum acid silver molecular sieve and its deriva-tives 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 ? .It is beneficial in en-ergy 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 distri-butions show s that the neon atom at site II is mainly affected by the Coulomb polarization with higher e-lectronic bands energy ,and the covalent interaction of the neon at site I with the bridge oxygen atom can reduce the electronic band energy .