Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

摘要

The discovery of single layer graphite or graphene has openednup exciting opportunities for the design of novel electronic devicesnand interconnectsn1ndue to its unique electronic properties.n2nAmongnthem, the use of making a truly tiny transistor offers much hopenfor making faster, smaller electronics devices once silicon reachesnits limits.n3nHowever, the lack of an obvious “band gap” is anformidable problem that hinders the practical application ofngraphene-based nanoelectronics.n4nIn the area of clean energy,ngraphene doped with Li atoms has been predicted to be a promisingncandidate for hydrogen storage.n5nLi-doped graphene is expected tonbe superior to a Li-doped carbon nanotube because both sides mightnbe readily utilized to ensure efficient hydrogen storage.n5,6nHowever,nwith a high coverage of Li atoms on graphene, the adsorption ofnhydrogen will be significantly weakened by the strong electrostaticninteraction between Li cations.