1D-Cu₄I₈(Hdabco)₄

A one-dimensional copper iodide coordination polymer with protonated DABCO ligands, explored for its unique electronic structure and thermal stability.

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Crystal Structure

structure.vasp
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Elements: I Cu N C H    ▬ a-axis   ▬ b-axis   ▬ c-axis
PropertyValue
FormulaCu4I8(Hdabco)4
Dimensionality1D chain
Crystal systemOrthorhombic
Lattice parametersa = 13.19 Å, b = 9.74 Å, c = 14.90 Å
Cell volume1917 Å3
Formula units (Z)2
Atoms per cell192  (16 I, 8 Cu, 16 N, 104 H, 48 C)

Electronic Structure

Density of States
Density of States (DOS)
Band Structure
Electronic Band Structure

AIMD Trajectory

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Elements: I Cu N C H