用同步辐射光研究CO在Cs/Ru(100)表面的吸附

（ＣＯ＋Ｃｓ）／Ｒｕ（１０１０）共吸附的体系中,ＣＯ分子由于受Ｃｓ原了强烈影响,分子轨道发生重新杂化组合,ＣＯ分子原来在清洁Ｒｕ（１０１０）表面上结合能位于７．５７ｅＶ处相重叠的５σ和１π轨道对应谱峰分裂为两峰结合能分别位于６．３和７．８ｅＶ处,其中６．３ｅＶ处的谱峰来自ＣＯ分子１π轨道的一支,它显示出该分子轨道沿衬底〈００１〉晶向的镜面反对称性,ＣＯ分子１π轨道的另一支和５σ轨道在结合能７．８ｅ     

Electronic effects on radiation damage in α-iron:A molecular dynamics study

Iron(Fe)-based alloys, which have been widely used as structural materials in nuclear reactors, can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation,thus, the problems associated with the safe operation of nuclear reactors have been put forward naturally. In this work, a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process in α...     

二溴甲烷分子在外电场下物理性质及逐步解离特性研究

二溴甲烷在太阳光辐射下分解成破坏臭氧的溴自由基,严重危害自然环境和人类健康,研究对二溴甲烷的降解很有必要.利用密度泛函理论在B3LYP/6-311G(d, p)基组水平上研究了不同外电场(0～0.025a.u.)作用下二溴甲烷分子的物理性质,包括总能量、键长、电偶极矩、能级、能隙、红外光谱等.采用含时密度泛函理论在同样基组水平下研究了外电场对分子激发态的影响.此外,外电场下扫描两个C-Br键的势能曲线,发现外电场强度分别为0.025a.u.和0.04a.u.时两个C-Br键依次断裂分子发生逐步解离,该结果为保护环境即对二溴甲烷进行电场降解提供重要的参考依据.