Computer simulations of localized small polarons in amorphous polyethylene.
Computer simulations of localized small polarons in amorphous polyethylene.
复制标题
无定形聚乙烯中局部小极化子的计算机模拟。
DOI：
10.1063/1.1667471
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
N. Quirke
中科院分区：
文献类型：
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作者：
D. Cubero;N. Quirke
我们使用一个简单的平均场方案来计算非晶聚乙烯中过剩电子的极化能，这使我们能够研究动力学性质。非绝热模拟的过量电子在无定形聚乙烯在室温下显示的自发形成的局部小极化子状态，其中电子被限制在一个典型的尺寸为5 A的球形区域。我们计算的自陷能为-0.06+/-0.03 eV，在几十皮秒的时间尺度上的寿命。
We use a simple mean field scheme to compute the polarization energy of an excess electron in amorphous polyethylene that allows us to study dynamical properties. Nonadiabatic simulations of an excess electron in amorphous polyethylene at room temperature show the spontaneous formation of localized small polaron states in which the electron is confined in a spherically shaped region with a typical dimension of 5 A. We compute the self-trapping energy to be -0.06+/-0.03 eV, with a lifetime on the time scale of a few tens of picoseconds.