内嵌富勒烯[M@C_(70)](M=Li,Na,K,Be,Mg,Ca)与[Mg(H_2O)_6]~(2+)相互作用的密度泛函理论研究

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.

DFT Studies on the Interaction of Endofullerenes [M@C70] (M=Li, Na, K, Be, Mg, Ca) with [Mg(H2O)6]2+

The effects of various encaged atoms (Li, Na, K, Be, Mg, Ca) on the interaction of C70 with Mg(H2O)6]2+ are theoretically studied based on DFT calculations. At first, the formation energies of these molecules encapsulating above species into C70 are studied. Secondly, the interactions energies between M@C70] (M=Li, Na, K, Be, Mg, Ca) with Mg(H2O)6]2+ are calculated for all compounds. NBO calculation is applied to understand the charge transfer. The electron density topological properties are discussed. The results indicated that as the encapsulated atoms getting bigger, the thermodynamic stabilities of M@C70] are more better, the values of the charge transfer between M@C70] with Mg(H2O)6]2+ are more greater. These interactions correspond to closed shell and covalent interactions.