Small polarons in dry DNA

被引:89
作者
Alexandre, SS
Artacho, E
Soler, JM
Chacham, H
机构
[1] Univ Fed Minas Gerais, Dept Fis, ICEx, BR-30123970 Belo Horizonte, MG, Brazil
[2] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England
[3] Univ Autonoma Madrid, Dept Fis Mat Condensada, E-28049 Madrid, Spain
关键词
D O I
10.1103/PhysRevLett.91.108105
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We report ab initio calculations for positively charged fragments of dry poly(dC)-poly(dG) DNA, with up to 4 C-G pairs. We find a strong hole-lattice coupling and clear evidence for the formation of small polarons. The largest geometry distortions occur in only one or two base pairs. They involve the stretching of weak bonds within each base pair, increasing the distance of positive hydrogens, and decreasing that of negative oxygens, to the region in which the hole localizes. We obtain an energy of similar to0.30 eV for the polaron formation, nearly independent of the chain size. From it, we can estimate an activation energy for polaron hopping of similar to0.15 eV, consistent with the available experimental value.
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页数:4
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