CAJ | 학술논문

根据化学键理论和拓扑学原理，设计了非晶态团簇NixZry(x:y=1∶2 或2∶1, x+y≤9)的几十种可能的构型，并应用量子化学从头算方法对它们的几何构型进行了优化，分析比较了这些构型的能量和稳定性。结果表明对于NixZry(x:y=1∶2)低对称性的平面构型最稳定，而NixZry(x:y=2∶1)三棱柱构型最稳定。这可能是由于两者外层价电子的数量差异所致： Zr仅有4个价电子，较适宜配位数低的平面构型，而Ni（4s23d8)，更适宜立体构型。
근거화학건이론화탁복학원리，설계료비정태단족NixZry(x:y=1∶2 혹2∶1, x+y≤9)적궤십충가능적구형，병응용양자화학종두산방법대타문적궤하구형진행료우화，분석비교료저사구형적능량화은정성。결과표명대우NixZry(x:y=1∶2)저대칭성적평면구형최은정，이NixZry(x:y=2∶1)삼릉주구형최은정。저가능시유우량자외층개전자적수량차이소치： Zr부유4개개전자，교괄의배위수저적평면구형，이Ni（4s23d8)，경괄의입체구형。
According to chemical bond theory and topological principle, 46 non-crystalline clusters NixZry (x:y=1∶2 or 2∶1, x+y≤9) have been examined and optimized by using quantum chemistry ab initio method. The calculation results show that for NixZry (x:y=1∶2) the lower-symmetry plane configurations are more stable than solid tri-prism configuration, and for NixZry (x:y=2∶1) it is reverse. The difference may be due to diverse valence electrons of transition metals∶ There is only 4 valence electrons in zirconium, so it enjoys at plane configuration of lower coordination number, and nickel (4d23d8) more fits to solid configuration.