论文部分内容阅读
采用密度泛函理论中的广义梯度近似对Ih-Er3N@C80的几何结构和电子性质进行理论研究.结构优化发现当Er3N的三个Er原子偏离Ih-C80中五边形和六边形公共边中点时形成的结构最稳定.Er—C和Er—N键是离子键.能级分析可知:掺入Er3N后,碳笼的稳定性提高.局部态密度图和自旋聚居数分析表明:Er3N的掺入使Ih-C80磁性变大,而Er3N仍然具有一定的磁性.垂直电离能和垂直亲和能分析表明:掺入Er3N后,碳笼的得失电子能力都有所降低.
The geometrical and electronic properties of Ih-Er3N @ C80 have been studied theoretically by means of generalized gradient approximation in density functional theory.The structural optimization shows that when the three Er atoms of Er3N deviate from the pentagonal and hexagonal common edges in Ih-C80 The structure formed at the midpoint is the most stable, and the Er-C and Er-N bonds are ionic bonds. The energy level analysis shows that the stability of the carbon cage increases with the addition of Er3N.The local density of states and the number of spin- The incorporation of Er3N made the magnetic of Ih-C80 larger, while Er3N still had a certain degree of magnetism.The analysis of vertical ionization energy and vertical affinity showed that the electronic gain and loss of carbon cage decreased after Er3N incorporation.