摘要
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NH4ClO4晶体结构进行了优化,分析了NH4ClO4的能带结构、态密度、Mulliken布居和电荷密度。结果表明,NH4ClO4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。NH4ClO4属于典型离子晶体,离子基团中心原子N与Cl采用sp3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。
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.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2014年第4期64-69,共6页
Chinese Journal of Explosives & Propellants
关键词
量子化学
高氯酸铵
第一性原理
电子结构
密度泛函理论
quantum chemistry
ammonium perchlorate
first-principles
electronic structure
density functional theory
