CAJ | 학술논문

为深入了解团簇CrB体系的结构与性质，本文在利用密度泛函理论方法对团簇的所有可能构型优化计算的基础上，结合能量学原理对团簇CrnB2(n=1~4)稳定构型的组成比例进行研究。结果表明：不同组成的团簇CrnB2(n=1~4)均是以三重态构型更稳定，三重态构型所占比例总和在77.13%～99.65%；从结合能和吉布斯自由能变看，具有四角锥构型的团簇CrnB2(C1(3))最稳定。
위심입료해단족CrB체계적결구여성질，본문재이용밀도범함이론방법대단족적소유가능구형우화계산적기출상，결합능량학원리대단족CrnB2(n=1~4)은정구형적조성비례진행연구。결과표명：불동조성적단족CrnB2(n=1~4)균시이삼중태구형경은정，삼중태구형소점비례총화재77.13%～99.65%；종결합능화길포사자유능변간，구유사각추구형적단족CrnB2(C1(3))최은정。
For further understanding the structure and properties of cluster CrB system, on the basis of optimiz-ing and calculating all possible configurations in cluster CrnB2(n=1~4) with using the Density Functional The-ory method, this paper investigates the proportion of stable configurations in cluster CrnB2(n=1~4) according to the energetic principles, conclusions are drawn as follows:the configurations in triplet state are more stable in different composition system of cluster CrnB2(n=1~4) , the gross proportion in triplet state are between 77.13%and 99.65%;from the analysis of binding energy and the Gibbs free energy change, the quadrangular pyramid configuration C1(3) in cluster CrnB2(n=1~4) is the most stable.