Structure, intermolecular interactions, and dynamic properties of NTO crystals with impurity defects: a computational study
Jincheng Ji, Kun Wang, Simin Zhu, Weihua Zhu
Abstract
Frontier orbitals distribute in the position of impurity molecules, whose adjacent NTO molecules begin to decompose first.
Topics & Concepts
ImpurityIntermolecular forceMoleculeAtomic orbitalPosition (finance)Materials scienceChemical physicsIntermolecular interactionComputational chemistryMolecular physicsChemistryPhysicsQuantum mechanicsOrganic chemistryElectronFinanceEconomicsZnO doping and propertiesElectronic and Structural Properties of OxidesGas Sensing Nanomaterials and Sensors