Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes

作者：Ramraj Anitha; Hillier Ian H^*; Vincent Mark A; Burton Neil A

来源：Chemical Physics Letters, 2010, 484(4-6): 295-298.

DOI：10.1016/j.cplett.2009.11.068

The accuracy of the semiempirical molecular orbital method PM3 with dispersive corrections (PM3-D, PM3-D*), for computing the interaction energy of nucleic acid bases with graphene and single-wall carbon nanotubes has been assessed by comparison with dispersion corrected density functional theory (DFT-D) and with MP2 data. This semiempirical approach is shown to be considerably more accurate and cost effective than many pure density functionals.

• 出版日期2010-1-7