论文标题
Ni（CO）4，CO（CO）3NO，CR（CO）6的解离电子附件截面6
Dissociative Electron Attachment Cross Sections for Ni(CO)4, Co(CO)3NO, Cr(CO)6
论文作者
论文摘要
Ni（CO）4，CR（CO）6，CO（CO）3NO是用于聚焦电子诱导的沉积的一些最常见的前体。尽管在处理，炸药，高度易燃且具有高毒性水平的情况下，其中一些化合物也有很高的要求，而Ni（CO）4也是如此。我们正在使用模拟来确定难以通过实验确定的值，并将其与DFT计算和实验数据进行比较。使用低电子能量（0-20EV）在低电子能量下使用Quantemol-N横截面模拟，以使用其键离能量，电子亲和力和入射电子能提供了有关分子碎片的宝贵信息。对于CO（CO）4，4.5x10-16cm2，CO（CO）3NO DEA横截面和4.3x10-15cm2for Cr（CO）6的Ni（CO）4，4.5x10-16cm2的横截面的值为0.12x10-18cm2。
The Ni(CO)4, Cr(CO)6, Co(CO)3NO are some of the most common precursors used for the focused electron-induced deposition. Some of the compounds, even though extensively used have high requirements when it comes to handling, being explosives, highly flammable, and with high toxicity levels, as is the case of Ni(CO)4. We are employing simulations to determine values that are hard to determine experimentally, and compare them with DFT calculations and experimental data where available. Using Quantemol-N cross-sections simulations for dissociative electron attachment (DEA) at low electron energy, 0 - 20eV, gives valuable information on the fragmentation of the molecules, using their bond dissociation energies, electron affinities, and incident electron energies. The values obtained for the cross-sections are 0.12x10-18cm2 for Ni(CO)4, 4.5x10-16cm2 for Co(CO)3NO DEA cross-sections and 4.3x10-15cm2for Cr(CO)6.
