Alkali metals decorated silicon clusters (SinMn,n = 6, 10; M = Li,Na) as potential hydrogen storage materials: A DFT study |
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| Affiliation: | Computational Material Research Lab, Dept. of Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad, 826004, Jharkhand, India |
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| Abstract: | |
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| Keywords: | Hydrogen storage Silicon clusters Density functional theory (DFT) Electronic structure QTAIM Gravimetric density DFT" },{" #name" :" keyword" ," $" :{" id" :" pc_JzHVJOwNab" }," $$" :[{" #name" :" text" ," _" :" Density Functional Theory HOMO" },{" #name" :" keyword" ," $" :{" id" :" pc_LbMQCeRJu1" }," $$" :[{" #name" :" text" ," _" :" Highest Occupied Molecular Orbital LUMO" },{" #name" :" keyword" ," $" :{" id" :" pc_CoqHXFUhpw" }," $$" :[{" #name" :" text" ," _" :" Lowest Unoccupied Molecular Orbital DOS" },{" #name" :" keyword" ," $" :{" id" :" pc_QwpVUlBkfz" }," $$" :[{" #name" :" text" ," _" :" Density of States PDOS" },{" #name" :" keyword" ," $" :{" id" :" pc_YZp5txDDpw" }," $$" :[{" #name" :" text" ," _" :" Partial Density of States QTAIM" },{" #name" :" keyword" ," $" :{" id" :" pc_jmpe1dEbl2" }," $$" :[{" #name" :" text" ," _" :" Quantum Theory of Atoms in Molecules ADMP" },{" #name" :" keyword" ," $" :{" id" :" pc_kS8HZtVRyE" }," $$" :[{" #name" :" text" ," _" :" Atom Centered Density Matrix Propagation |
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