南华大学学报（自然科学版）2016，Vol.30Issue(2)：6-9,4.
低能质子对乙炔分子电子激发效应的研究
Study of the Electronic Excitation Effects of Acetylene Induced by Low-energy Protons
摘要
Abstract
In order to understand the irradiation damage effects of low-energy ions on the biological organisms,it is very important to study the electronic excitation effects induced by low-energy ions, especially protons collisions. This paper employs first-principle molecular dynamics method to simulate the collision processes between the low-energy pro-tons and the acetylene molecules,and investigates the electronic excitation effects of the a-cetylene molecules,the energy loss of the protons and the number of the excited electrons in the valence band of the target molecules in the collisions. Our studies reveal that the e-lectronic excitation effect is the main mechanism for the electronic energy loss of the in-coming ions,prove that the traditional linear theory model of the electronic stopping power can not describe the electronic energy loss of low-energy ions traversing molecule targets correctly and clarify the reasons for it.关键词
含时密度泛函原理/分子动力学/电子激发Key words
time-dependent density functional theory/molecular dynamics/electronic exci-tation分类
数理科学引用本文复制引用
毛飞,张根发,王晓冬,李小华,朱志超..低能质子对乙炔分子电子激发效应的研究[J].南华大学学报（自然科学版）,2016,30(2):6-9,4.基金项目
国家自然科学基金资助项目(11505092)；南华大学博士科研启动基金资助项目(2014XQD06) （11505092）
