CAJ | 학술논문

本文利用第一性原理的广义梯度近似(GGA)对ComAgn(m+n=13)团簇进行了研究,在几何优化计算的基础上,分析了ComAgn(m+n=13)团簇的束缚能、能隙和磁性。结果表明：ComAgn(m+n=13)团簇束缚能的二阶能量差分在m=6,8,10,12时出现峰值,说明Co6 Ag7, Co8 Ag5, Co10 Ag3, Co12 Ag1团簇相对稳定；能隙的研究说明Co6Ag7团簇较其他团簇有较高的化学稳定性；在ComAgn(m+n=13)团簇中增加Co原子数目有助于磁性的增强。
본문이용제일성원리적엄의제도근사(GGA)대ComAgn(m+n=13)단족진행료연구,재궤하우화계산적기출상,분석료ComAgn(m+n=13)단족적속박능、능극화자성。결과표명：ComAgn(m+n=13)단족속박능적이계능량차분재m=6,8,10,12시출현봉치,설명Co6 Ag7, Co8 Ag5, Co10 Ag3, Co12 Ag1단족상대은정；능극적연구설명Co6Ag7단족교기타단족유교고적화학은정성；재ComAgn(m+n=13)단족중증가Co원자수목유조우자성적증강。
In this paper, we used first principle method to study the geometry structures and properties of ComAgn(m+n=13)clusters. The binding energies, energy gaps and magnetic properties were analyzed after the calculation of geometry optimization. It is shown that the second order difference energy of ComAgn(m+n=13) clusters emerges peak at m=6, 8, 10, 12, explaining that the Co6 Ag7 , Co8 Ag5 , Co10 Ag3 and Co12 Ag1 clusters are relatively stable. Meanwhile, Co6 Ag7 cluster has higher chemical stability than other clusters by studying the energy gaps. Finally the magnetic properties of the ComAgn(m +n =13)clusters enhance with the increasing number of Co atoms.