Physisorption of DNA Nucleobases onh-BN and Graphene: vdW-Corrected DFT Calculations
نویسندگان
چکیده
منابع مشابه
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...
متن کاملDispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.
Computational spectroscopy techniques have become in the last few years an effective means to analyze and assign infrared (IR) spectra of molecular systems of increasing dimensions and in different environments. However, transition from compilation of harmonic data to fully anharmonic simulations of spectra is still underway. The most promising results for large systems have been obtained, in o...
متن کاملPhysisorption 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...
متن کاملFirst-principles GW calculations for DNA and RNA nucleobases
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates obtained with (semi)local functionals, a simple self-consistency on the eigenvalues allows to obtain vertical ionization energies and electron affinities with...
متن کاملControlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces
The interfaces in 2D hybrids of graphene and h-BN provide interesting possibilities of adsorbing and manipulating atomic and molecular entities. In this paper, with the aid of density functional theory, we demonstrate the adsorption characteristics of DNA nucleobases at different interfaces of 2D hybrid nanoflakes of graphene and h-BN. The interfaces provide stronger binding to the nucleobases ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2013
ISSN: 1932-7447,1932-7455
DOI: 10.1021/jp402403f