Charge Transport through Guanine Crystals

被引：1

作者：

Ortmann, Frank ^{[1
]}

Preuss, Martin ^{[1
]}

Oetzel, Bjoern ^{[1
]}

Hannewald, Karsten ^{[1
]}

Bechstedt, Friedhelm ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

来源：

High Performance Computing in Science and Engineering, Garch/Munich 2007 | 2009年

关键词：

ULTRASOFT PSEUDOPOTENTIALS; DNA; STATE;

D O I：

10.1007/978-3-540-69182-2_52

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

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.

引用

页码：687 / 695

页数：9

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