使用密度泛函理论方法,对内嵌多种碱金属及碱土金属原子(M=Li,Na,K,Be,Mg,Ca)的富勒烯C70与水合Mg(II)离子之间的相互作用进行了理论研究.首先对各原子(M=Li,Na,K,Be,Mg,Ca)嵌入C70后的形成能进行了讨论,之后计算了[M@C70]各体系与[Mg(H_2O)6]2~+的相互作用能,并采用自然键轨道理论(NBO)研究了电荷转移的情况,最后进行了电子密度拓扑分析.结果表明,内嵌原子半径越大,[M@C70]各体系的热力学稳定性就越高,转移至[Mg(H_2O)6]2~+的电荷也随之增加,二者之间的相互作用属于闭壳层相互作用及共价作用. Interactions between fullerene C70 and hydrated Mg (II) ions embedded with a variety of alkali metal and alkaline earth metal atoms (M = Li, Na, K, Be, Mg, Ca) using density functional theory (M = Li, Na, K, Be, Mg, Ca) have been discussed. The formation energies of [M @ C70] and [Mg 6] 2 ~ + interaction energy, and using the theory of natural bond orbital (NBO) to study the charge transfer, and finally the electron density topology analysis results show that the larger the embedded atom radius, [M @ C70] each The thermodynamic stability of the system is higher, and the charge transferred to [Mg (H_2O) 6] 2 ~ + also increases. The interaction between the two is related to the interaction of the shell and the covalent function.