CAJ | 학술논문

基于密度泛函的第一性原理，分别运用局域梯度近似泛函（LDA）和广义梯度近似泛函（GGA）对 NH4 ClO4晶体结构进行了优化，分析了 NH4 ClO4的能带结构、态密度、Mulliken 布居和电荷密度。结果表明，NH4 ClO4是能隙值为5．517eV 的绝缘体；导带部分主要由 O-2p 和 Cl-3p 轨道构成，价带部分由晶体内各原子轨道构成。NH4 ClO4属于典型离子晶体，离子基团中心原子 N 与 Cl 采用 sp 3杂化轨道，分别与 H 和 O 原子结合形成共价键，晶体内存在弱氢键 N-H…O。
기우밀도범함적제일성원리，분별운용국역제도근사범함（LDA）화엄의제도근사범함（GGA）대 NH4 ClO4정체결구진행료우화，분석료 NH4 ClO4적능대결구、태밀도、Mulliken 포거화전하밀도。결과표명，NH4 ClO4시능극치위5．517eV 적절연체；도대부분주요유 O-2p 화 Cl-3p 궤도구성，개대부분유정체내각원자궤도구성。NH4 ClO4속우전형리자정체，리자기단중심원자 N 여 Cl 채용 sp 3잡화궤도，분별여 H 화 O 원자결합형성공개건，정체내존재약경건 N-H…O。
Based on the first principle of density functional theory (DFT),the crystal structure of NH4 ClO4 was op-timized with the local density approximation (LDA)functional and generalized gradient approximation (GGA)func-tional.The energy band structure,density of states,Mulliken population and charge density of NH4 ClO4 were ana-lyzed.The results show that NH4 ClO4 is an insulator with the band gap of 5.517eV.The conduction bands of NH4 ClO4 are mainly composed of O-2p and Cl-3p orbits and the valence bands are composed of all atomic orbital in the crystal.The structure of NH4 ClO4 belongs to typical ionic crystal.The energy band center atoms N and Cl of ion group with H and O atoms respectively combine to form covalent bond using sp 3 hybridization.Weak hydrogen bonds N-H…O exist in the crystal.