Migration of adatom adsorption on graphene using DFT calculation

作者：Nakada K^*; Ishii A

来源：Solid State Communications, 2011, 151(1): 13-16.

DOI：10.1016/j.ssc.2010.10.036

• Surfaces and interfaces
• Electronic band structure

DFT calculations of various atomic species on graphene sheet are investigated as prototypes for the formation of nano-structures on graphene We investigate computationally the adsorption energies and migration energies in adsorption sites on graphene sheet for many atomic species including transition metals noble metals nitrogen and oxygen from atomic number 1 to 83 using the DFT calculation The calculations are done for adatoms at three sites having symmetry H6 B and Ton a 3 x 3 super cell For adsorption energy and migration energy we performed a study that covered almost all the periodic table The calculated results show that adsorption for metal and transition metal elements is mainly on the H6-site whereas nonmetallic elements showed a tendency to adsorb on the B-site When we consider a metal-graphene junction not only the adsorption energy but also the migration energy is important We estimate the minimum limit of the migration energy of the adatom We found that 3d transition metals and some nonmetallic elements had very high migration energy Our calculation will be very helpful for expe

• 出版日期2011-1