title: Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.
abstract: The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base-naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered.
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology , San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Yeonchoo
authors.initials: Y
authors.lastname: Cho
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology , San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Seung Kyu
authors.initials: SK
authors.lastname: Min
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology , San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Jeonghun
authors.initials: J
authors.lastname: Yun
authors.affiliation: Department of Chemistry and KAIST Institute for NanoCentury, KAIST , Daejeon 305-701, Korea.
authors.forename: Woo Youn
authors.initials: WY
authors.lastname: Kim
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Tkatchenko
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology , San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Kwang S
authors.initials: KS
authors.lastname: Kim