The mechanical strength of a covalent bond calculated by density functional theory
The mechanical strength of a covalent bond calculated by density functional theory
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DOI：
10.1063/1.481330
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发表时间：
2000-05-01
影响因子：
4.4
通讯作者：
Beyer, MK
中科院分区：
文献类型：
--
作者：
Beyer, MK
基于高水平密度泛函理论计算的Arcidius动力学模型计算了聚合物中共价键的断裂力随键寿命的变化。小模型分子的松弛势能表面扫描产生的潜在功能，占变形和杂交所造成的应用力。选择表现出相同的井深和最大力的莫尔斯电位被用来作为一个无限长的一维聚合物中的单个键的分析表示。力的施加使势变形，并且键断裂事件的活化能与一维聚合物中的光学声子的频率一起是两个阿肯纽斯参数。C-C、C-N、C-O、Si-C、Si-N、Si-O和Si-Si键的断裂力被报告为键寿命的函数。(C)2000年美国物理学会。[S0021-9606（00）30617-1]。
The rupture forces of covalent bonds in a polymer as a function of bond lifetime are calculated with an Arrhenius kinetics model based on high-level density functional theory calculations. Relaxed potential energy surface scans of small model molecules yield potential functions that account for the deformations and hybridizations caused by the application of force. Morse potentials chosen to exhibit the same well depth and maximum force are used as an analytic representation of an individual bond in an infinitely long one-dimensional polymer. Application of force deforms the potential, and the activation energy for the bond rupture event together with the frequency of an optical phonon in the one-dimensional polymer are the two Arrhenius parameters. Rupture forces of the bonds C-C, C-N, C-O, Si-C, Si-N, Si-O, and Si-Si are reported as a function of the lifetime of the bond. (C) 2000 American Institute of Physics. [S0021-9606(00)30617-1].