Pristine and Endohedral Doped (O and Se) Ge12C12 and Si12C12 Nanostructures as Anode Materials for Li-Ion Batteries
A recent article in Scientific Reports investigated the electronic and electrochemical performance of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanocages as a potential negative electrode for Li-ion batteries using high-level machine learning (ML) assisted density functional theory (DFT), called DFT/B3LYP-GD3(BJ)/6-311+G(d, p)/GEN/LanL2DZ.
For more details, please continue reading the full article under the following link:
Please consult also the Quantum Server Marketplace platform for the outsourcing of computational science R&D projects to external expert consultants through remote collaborations:
#materials #materialsscience #materialsengineering #computationalchemistry #modelling #chemistry #researchanddevelopment #research #MaterialsSquare #ComputationalChemistry #Tutorial #DFT #simulationsoftware #simulation