CAJ | 학술논문

用密度泛函理论的B3LYP方法在6-31G*的水平上,对Ga_nN_3(n=1～8)团簇的结构进行优化,并对体系的成键特性、光电子能谱及稳定性进行了计算与分析,得到了Ga_nN_3(n=1～8)团簇的最稳定结构.结果表明,当n≤5时,其基态几何结构为平面结构,N-N键在这些团簇的形成过程中起着决定性的作用;当n≥6时,其基态几何结构为立体结构,Ga-N键起主导作用;在所研究的团簇中,Ga_4N_3、Ga_7N_3的基态结构最稳定;随着n值的增大,平均极化率逐渐增强;通过对光电子能谱的分析,得到Ga-N键的振动频率与六方晶系纤锌矿结构GaN的光学声子峰值相近.
용밀도범함이론적B3LYP방법재6-31G*적수평상,대Ga_nN_3(n=1～8)단족적결구진행우화,병대체계적성건특성、광전자능보급은정성진행료계산여분석,득도료Ga_nN_3(n=1～8)단족적최은정결구.결과표명,당n≤5시,기기태궤하결구위평면결구,N-N건재저사단족적형성과정중기착결정성적작용;당n≥6시,기기태궤하결구위입체결구,Ga-N건기주도작용;재소연구적단족중,Ga_4N_3、Ga_7N_3적기태결구최은정;수착n치적증대,평균겁화솔축점증강;통과대광전자능보적분석,득도Ga-N건적진동빈솔여륙방정계섬자광결구GaN적광학성자봉치상근.
The B3LYP method of Density Functional Theory(DFT) is used to optimize geometry configuration of Ga_nN_3(n=1～8) clusters at the level of 6-31G*.The bond properties,photoelectron energy spectroscopy and stability are calculated and analyzed,and the most stable structures are obtained finally.The results show that there is a transition from planar to spacial structures at n=5 with increasing cluster size,and N-N bonds are more stable.The strong Ga-N bonds play an important role in Ga_nN_3(n=6～8).Among the Ga_nN_3(n=1～8) clusters,Ga_4N_3,Ga_7N_3 are more stable; Average polarizabilities are increased as the n value increases.The vibrational frequencies of Ga-N bond are close to the peaks of the phonon vibration modes of the wurtzite structure GaN by analyzed the photoelectron energy spectroscopy.