Excess Electron Localization in Solvated DNA Bases

被引：68
作者：
Smyth, Maeve [1 ]
Kohanoff, Jorge [1 ]
机构：
[1] Queens Univ Belfast, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland
来源：
PHYSICAL REVIEW LETTERS | 2011年 / 106卷 / 23期
基金：
英国工程与自然科学研究理事会;
关键词：
DENSITY-FUNCTIONAL METHODS; LOW-ENERGY ELECTRONS; STRAND BREAKS; LIQUID WATER; MOLECULAR-DYNAMICS; FORCE-FIELD; AB-INITIO; AFFINITIES; SIMULATION; CLUSTERS;
D O I：
10.1103/PhysRevLett.106.238108
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
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页数：4
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