Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation

Subject Areas : Journal of Nanoanalysis

Masoud Darvish Ganji ¹ , Nasim Ahmadian ²

1 - Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran - Iran (IAUPS)
2 - Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

Received: 2017-05-31 Accepted : 2017-05-31 Published : 2016-08-01

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