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First-principles quantum atomistic simulation
SYS: DFT // QUANTUM ESPRESSO INTEGRATIONd₀₀₂ INTERCALATION GALLERYDFT-D3 (PBE) FUNCTIONAL

Atomistic DFT Visualizer

First-principles quantum simulation of turbostratic carbon bilayer galleries (64 carbon atoms) and intercalated sodium ions. Evaluate binding energy (ΔE) and thermodynamic pore-opening thresholds in real-time 3D.

MICROSTRUCTURE CONTROLSExpanded Gallery
Interlayer Spacing (d₀₀₂):4.5 Å

Binding into pre-expanded pore. Dilute Na in expanded galleries is thermoneutral (~0 V ± 0.2 V).

First-Principles Quantum Metrics
BINDING ENERGY (ΔE)-0.02 eVvs bcc Na + Host
CELL VOLTAGE (V_ADJ)+0.24 VRef. adjusted (+0.22V)
ATOMS65
C-C BONDS80
BOND LENGTH1.42 Å
Quantum ESPRESSO DFT-D3 (PBE) • Uncertainty ~±0.2 V
ATOMISTIC VIEWPORT
Carbon Sheet (C) Intercalated Sodium (Na⁺)