International Journal of Pure and Applied Physics

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Adsorption of Alkali Metals on Coal-graphite Intercalates. A DFT-based Study


Affiliations
1 Department of Chemistry, Mulawarman University, Samarinda 75123., Indonesia
2 Department of Physics, Mulawarman University, Samarinda 75123., Indonesia
     

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In this work, the adsorption of alkali metals (Li, Na, and K) on graphene surface are computed and Compared by using the density functional theory within generalized gradient approximation GGA. The adsorption energy, geometries, band structure, charge differences, and density of state are calculated. We found that hybridization formed between metals orbitals and graphene orbitals involve p metal orbital quite significantly for Li and Na, but the involvement of p metal orbital and p orbital of K can be ignored. These indicate that p orbital energy of K is higher than of Li or Na.

AMS subject classification: 81Q05, 92E10.


Keywords

Alkali Metals, Intercalated Graphite Compounds, Density Functional Theory
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  • Adsorption of Alkali Metals on Coal-graphite Intercalates. A DFT-based Study

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Authors

Rahmat Gunawan
Department of Chemistry, Mulawarman University, Samarinda 75123., Indonesia
Suhadi Muliyono
Department of Physics, Mulawarman University, Samarinda 75123., Indonesia

Abstract


In this work, the adsorption of alkali metals (Li, Na, and K) on graphene surface are computed and Compared by using the density functional theory within generalized gradient approximation GGA. The adsorption energy, geometries, band structure, charge differences, and density of state are calculated. We found that hybridization formed between metals orbitals and graphene orbitals involve p metal orbital quite significantly for Li and Na, but the involvement of p metal orbital and p orbital of K can be ignored. These indicate that p orbital energy of K is higher than of Li or Na.

AMS subject classification: 81Q05, 92E10.


Keywords


Alkali Metals, Intercalated Graphite Compounds, Density Functional Theory

References