TY - GEN
T1 - Charge transport through guanine crystals
AU - Ortmann, Frank
AU - Preuss, Martin
AU - Oetzel, Björn
AU - Hannewald, Karsten
AU - Bechstedt, Friedhelm
PY - 2009
Y1 - 2009
N2 - Using ab initio density functional theory (DFT), we study the ground-state geometry and electronic properties of guanine crystals. We present theoretical results for lattice parameters and the electronic density-of-states and band structure. The anisotropy in the band structure is traced back to the geometry, orientation, and overlap of the molecular states. Special emphasis is put on the implications for the charge carrier transport through the crystals.
AB - Using ab initio density functional theory (DFT), we study the ground-state geometry and electronic properties of guanine crystals. We present theoretical results for lattice parameters and the electronic density-of-states and band structure. The anisotropy in the band structure is traced back to the geometry, orientation, and overlap of the molecular states. Special emphasis is put on the implications for the charge carrier transport through the crystals.
UR - http://www.scopus.com/inward/record.url?scp=84897708435&partnerID=8YFLogxK
U2 - 10.1007/978-3-540-69182-2_52
DO - 10.1007/978-3-540-69182-2_52
M3 - Conference contribution
AN - SCOPUS:84897708435
SN - 9783540691815
T3 - High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop
SP - 687
EP - 695
BT - High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop
PB - Kluwer Academic Publishers
T2 - 2007 3rd Joint HLRB and KONWIHR Result and Reviewing Workshop
Y2 - 3 December 2007 through 4 December 2007
ER -