UC化合物与石墨烯表面的强吸附作用

来源 :首届中国锕系物理与化学学术交流会 | 被引量 : 0次 | 上传用户：awards

【摘要】

：

作为第四代核燃料候选的铀碳化物,与其包覆材料石墨之间相互作用的机制,尚不清楚,这关系到核能系统的安全及核燃料元件的设计.因此,我们通过量子第一性原理密度泛函理论计算(

【作者】

：

韩杰戴兴程诚金明星王志刚怀平张瑞勤

【机构】

：

原子与分子物理研究所,吉林大学,长春130012中国科学院上海应用物理研究所,上海201800原子与分子物理研究所,吉林大学,长春130012;北京计算科学研究中心,北京北京计算科学研究中心,北京;功

【出处】

：

首届中国锕系物理与化学学术交流会

【发表日期】

：

2014年8期

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论文部分内容阅读

作为第四代核燃料候选的铀碳化物,与其包覆材料石墨之间相互作用的机制,尚不清楚,这关系到核能系统的安全及核燃料元件的设计.因此,我们通过量子第一性原理密度泛函理论计算(Using first-principles calculations based on the density functional theory),研究了作为简化模型的典型UC2 分子(Linear CUC & symmetric triangular structures)于石墨烯表面的吸附特性.

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UC化合物与石墨烯表面的强吸附作用

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