Physisorption of nucleobases on graphene: Density-functional calculations

Physisorption of nucleobases on graphene: density-functional calculations

S. Gowtham,1 Ralph H. Scheicher,1,2,*,† Rajeev Ahuja,2,3 Ravindra Pandey,1,*,‡ and Shashi P. Karna4 1Department of Physics and Multi-Scale Technologies Institute, Michigan Technological University, Houghton, Michigan 49931, USA 2Condensed Matter Theory Group, Department of Physics, Box 530, Uppsala University, S-751 21 Uppsala, Sweden 3Applied Materials Physics, Department of Materials and Engi...

Physisorption of nucleobases on graphene: a comparative van der Waals study.

The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants of the density functional theory (DFT): the generalized gradient approximation with the inclusion of van der Waals interaction (vdW) based on the TS approach (Tkatchenko and Scheffer 2009 Phys. Rev. Lett. 102 073005) and our simplified version of...

Switching on magnetism in Ni-doped graphene: Density functional calculations

Density functional theory calculations on graphene/α-SiO2(0001) interface

In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals force dominates the interaction, but it is stronger than the force between the ...

Chemi - and Physisorption Together from a Semilocal Density Functional : Graphene on Ni ( 111

Submitted for the MAR13 Meeting of The American Physical Society Chemiand Physisorption Together from a Semilocal Density Functional: Graphene on Ni (111) JIANWEI SUN, BING XIAO, ADRIENN RUZSINSZKY, JOHN PERDEW, Tulane University, JOHN PERDEW TEAM — Conventional semilocal approximations of density functional theory at the level of local spin density approximation (LSDA) and generalized gradient...