2005/01/31 by A. Hübsch, A. Huebsch, Robert G. Endres +4 · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Engineering · Physics and Astronomy · #Ab initio quantum chemistry methods #Absorption (acoustics) #Biochemistry #Chemical physics #Chemistry #Composite material #Computational chemistry #Conductivity #DNA #DNA and Nucleic Acid Chemistry #Density functional theory #Doping #Ion #Ion-surface interactions and analysis #Materials science #Molecular physics #Molecule #Nanotechnology #Optoelectronics #Physical chemistry #SIESTA (computer program) #Spectroscopy and Quantum Chemical Studies #cond-mat.other #cond-mat.soft
paper · pdf · doi:10.1103/physrevlett.94.178102
published as Phys. Rev. Lett. 94, 178102 (2005) · 4 pages, 4 figures included, final version, accepted for publication in Phys. Rev. Lett
arxiv created 2005/04/25 · openalex publication_date 2005/05/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Motivated by recent experiments, we study the optical conductivity of DNA in its natural environment containing water molecules and counterions. Our density functional theory calculations (using Siesta) for four base pair B-DNA with order 250 surrounding water molecules suggest a thermally activated doping of the DNA by water states which generically leads to an electronic contribution to low-frequency absorption. The main contributions to the doping result from water near DNA ends, breaks, or nicks and are thus potentially associated with temporal or structural defects in the DNA.