Electron impact ionisation cross sections of iron oxides
Electron impact ionisation cross sections of iron oxides
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DOI：
10.1140/epjd/e2017-80308-2
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发表时间：
2017-12
期刊：
影响因子：
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通讯作者：
S. Huber;A. Mauracher;Ivan Sukuba;J. Urban;T. Maihom;M. Probst
中科院分区：
文献类型：
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作者：
S. Huber;A. Mauracher;Ivan Sukuba;J. Urban;T. Maihom;M. Probst
用Deutsch-Märk（DM）和Binary-encounter-Bethe（BEB）方法计算了氧化铁分子FexOx和FexOx+1（x = 1，2，3）从电离阈值到10 keV的电子碰撞电离截面（EICSs）。在DM和BEB方法中，EICSs的最大值分别为3.10 ~ 9.96 × 10- 16 cm 2和5.06 ~ 14.32 × 10- 16 cm 2，分别位于59-72 eV和85-108 eV处。BEB方法所需的轨道和动能是通过在量子化学计算中采用内核电子的有效核势来获得的。BEB截面比DM截面大1.4-1.7倍，这可能与加入氧原子后Fe 4s轨道的布居数减少以及两种方法的不同方法基础有关。DM和BEB截面都可以很好地拟合到一个简单的解析表达式，用于核聚变研究框架中的建模和模拟代码。图形摘要
AbstractWe report electron impact ionisation cross sections (EICSs) of iron oxide molecules, FexOxand FexOx+1withx= 1, 2, 3, from the ionisation threshold to 10 keV, obtained with the Deutsch-Märk (DM) and binary-encounter-Bethe (BEB) methods. The maxima of the EICSs range from 3.10 to 9 . 96 × 10-16cm2located at 59–72 eV and 5.06 to 14.32 × 10-16cm2located at 85–108 eV for the DM and BEB approaches, respectively. The orbital and kinetic energies required for the BEB method are obtained by employing effective core potentials for the inner core electrons in the quantum chemical calculations. The BEB cross sections are 1.4–1.7 times larger than the DM cross sections which can be related to the decreasing population of the Fe 4s orbitals upon addition of oxygen atoms, together with the different methodological foundations of the two methods. Both the DM and BEB cross sections can be fitted excellently to a simple analytical expression used in modelling and simulation codes employed in the framework of nuclear fusion research.Graphical abstract