摘要
用DFT(密度泛函理论)方法对原子簇NixFe(x=1-5)的几十种可能构型进行优化计算,并对这些优化构型的能量和稳定性进行了分析比较。结果表明,原子簇NixFe(x=1-5)变形空间对称构型最稳定,而且成键主要由Ni Fe键提供。
Tens of possible configuration of atom clusters Ni_xFe(x=1-5) were optimized and computed by the DFT(Density function theory) method.And the energy and stability of these optimized configuration were analyzed and compared.The result shows that for Ni_xFe(x=1-5) the transfiguration symmetry space configurations are more stable than others.The Ni-Fe bond plays an important role in the stability of clusters Ni_xFe(x=1-5).
出处
《鞍山科技大学学报》
2005年第1期7-11,共5页
Journal of Anshan University of Science and Technology
