【摘要】 利用DFT(密度泛函理论)方法对原子簇模型Ni2Fe2P的二十余种可能构型分别在二、四重态下进行优化计算,分析比较了优化结果的能量、成键及电荷分布情况。结果表明:原子簇Ni2Fe2P二重态比四重态稳定,二重态时以变形的四方锥构型最稳定,四重态时以变形的三角双锥构型最稳定;无论是二重态,还是四重态,Fe鄄P间的成键能力均要强于其它键;随着P原子周围成键金属原子的增加,P原子所带正电荷逐渐增加。更多还原

【Abstract】 Amorphous alloy Ni40Fe40P20 has attracted extensive interest owing to its unique local structure and chemical properties. However it is very difficult to study in a lab because of its complex structure and transitory of growth process. Therefore, according to the structure feature of Ni40Fe40P20, we designed a series of clusters Ni2Fe2P and studied the stability of local structure, charge distribution and chemical bond. Using the method of DFT, clusters Ni2Fe2P have been optimized and analyzed. The results show that for clusters Ni2Fe2P the deformed square pyramid is more stable than others in duplicate states; the deformed triangle dipyramid is more stable than others in fourfold states. The Fe-P bond plays an important role for the stability of clusters Ni2Fe2P. Decreasing with the metal atoms around atom P, the positive charge of atom P becomes poorer.更多还原