Charge localization in DNA fibers

被引：43

作者：

Gervasio, FL

Laio, A

Parrinello, M

Boero, M

机构：

[1] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[2] Univ Tsukuba, Inst Phys, Special Nanosci Project, Tsukuba, Ibaraki 3058571, Japan

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.94.158103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study by first-principles molecular dynamics the mechanism of electron hole (positive charge) localization in a laboratory realizable radical cation Z DNA crystal. We find that at room temperature structural deformation does not provide an efficient localization mechanism. Instead, we find evidence for the importance of changes in the protonation state for stabilizing the radical defect.

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页数：4

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