CAJ | 학술논문

利用密度泛函理论（DFT）方法，在B3LYP/Lan12dz水平下，对构造出的十几种可能构型分别在二、四重态下进行全参数优化计算和频率验证，最后获得5种稳定构型。对这些稳定构型的能量、几何参数和电荷进行分析，结果表明：原子簇Co3BP能够稳定存在的几何构型中有三角双锥和四方锥构型；其中，三角双锥构型1（2）最为稳定；团簇构型的稳定与B和P原子的近距离作用有密切关系，此微观结构特征希望不久得到实验证实；Co和B两原子间的作用要强于Co和P两原子间的作用，此结论与实验结果一致；Co-B键和Co-P键对原子簇Co3BP稳定性贡献起主要作用；B原子得电子，P原子失电子，Co原子的电子得失情况与团簇Co3BP构型密切相关。
이용밀도범함이론（DFT）방법，재B3LYP/Lan12dz수평하，대구조출적십궤충가능구형분별재이、사중태하진행전삼수우화계산화빈솔험증，최후획득5충은정구형。대저사은정구형적능량、궤하삼수화전하진행분석，결과표명：원자족Co3BP능구은정존재적궤하구형중유삼각쌍추화사방추구형；기중，삼각쌍추구형1（2）최위은정；단족구형적은정여B화P원자적근거리작용유밀절관계，차미관결구특정희망불구득도실험증실；Co화B량원자간적작용요강우Co화P량원자간적작용，차결론여실험결과일치；Co-B건화Co-P건대원자족Co3BP은정성공헌기주요작용；B원자득전자，P원자실전자，Co원자적전자득실정황여단족Co3BP구형밀절상관。
With density functional theory at B3LYP/Lan12dz level,more than ten different configurations of clusters Co3BP are optimized and analyzed in duplicate and quadruple states respectively,and five stable con-figurations are obtained. The energies,geometry parameters,electron property in duplicate and quadruple states are analyzed and discussed in detail. The results show that:the cluster Co3BP can exist stably in configu-ration of triangle dipyramid and quadrangular pyramid. The most stable configuration is 1(2) of triangle dipyra-mid. The direct contact between B and P atoms contributes a lot to the stability of cluster Co3BP,the property of this microstructure is expected to be proved by experiments. The interaction in Co-B is stronger than that in Co-P,this conclusion is also confirmed by experiment. Co-B and Co-P bonds take the most contributions to the stability of cluster Co3BP. B atoms gain electrons and P atoms lose electrons,but whether Co atoms gain or lose electrons is determined by the configuration of clusters Co3BP.