Lowest-energy structural and electronic properties of Cu Zr13− (n = 3–10) clusters in metallic glasses via CALYPSO search and density functional theory calculations
Yuanqi Jiang, Jian Lv, Weixian He, Ping Peng
Topics & Concepts
Valence electronDensity functional theoryCluster (spacecraft)Valence (chemistry)ElectronegativityMaterials scienceGround stateElectronic structureChemical physicsMolecular physicsCrystallographyChemistryComputational chemistryAtomic physicsElectronPhysicsQuantum mechanicsProgramming languageOrganic chemistryComputer scienceMetallic Glasses and Amorphous AlloysGlass properties and applicationsMaterial Dynamics and Properties