用密度泛函理论研究Mg_n团簇吸附Ag原子的结构和电子性质

采用密度泛函理论中的广义梯度近似(GGA)对Mgn团簇吸附Ag原子的几何构型进行优化,并对能量和电子性质进行了计算.结果表明,AgMgn的结构可以通过Ag原子替代Mgn+1中一个Mg原子生长而成.通过分析电子性质,发现Ag原子的掺杂提高了Mgn团簇的化学活性和稳定性;二阶能量差分、分裂能和平均结合能表明AgMg4和AgMg9团簇是稳定的.

Study on the the structure and the electronic properties of AgMgn clusters using density functional theory

The structure and the electronic properties of AgMgn(n=1~12) are studied by using the generalized gradient approximation of density functional theory.The results indicate that the lowest energy structures of AgMgn can be obtained by substituting one Mg atom of Mgn+1 with Ag.The addition of Ag atom improves the stability and the chemical activity of Mgn clusters according to the analysis of the electronic properties.AgMg4 and AgMg9 are the most stable ones among the studied clusters by calculating second-order difference of energy,fragmentation energy and the averaged binding energy.