CAJ | 학술논문

基于密度泛函PW91/TZVPP理论级别，研究Aun 团簇的平衡结构和电子性质。结构优化显示：在n＝3～13范围内，Aun团簇的基态构型均为二维结构，当n＝14时，开始从二维结构转变成三维结构。原子平均结合能、二阶能量差分、能级间隙、电子亲和势和垂直电离势分析表明：较大金团簇原子之间的结合力强于较小金团簇；偶数金团簇比奇数金团簇具有较高的稳定性；奇数金团簇的化学活性比偶数金团簇高且在化学反应中容易得电子。
기우밀도범함PW91/TZVPP이론급별，연구Aun 단족적평형결구화전자성질。결구우화현시：재n＝3～13범위내，Aun단족적기태구형균위이유결구，당n＝14시，개시종이유결구전변성삼유결구。원자평균결합능、이계능량차분、능급간극、전자친화세화수직전리세분석표명：교대금단족원자지간적결합력강우교소금단족；우수금단족비기수금단족구유교고적은정성；기수금단족적화학활성비우수금단족고차재화학반응중용역득전자。
The equilibrium structures and electronic properties of Au n clusters have been studied using density functional theory at the PW91/TZVPP level.The structural optimizations show that the ground state Au n clusters possess a planar structure for n =3-13 and a solid structure for n=14.The electronic properties of Au n clusters are analyzed based on the averaged binding energy , second-order energy difference , energy gap , the vertical ionization potential and the electron affinity .It is found that the atomic binding energy of big gold clusters is larger than that of small gold clusters .The even-numbered Au n clusters are more stable than the odd -num-bered ones.The chemical activity of the odd -numbered clusters, which is easy to capture an electron,is higher than the even-num-bered ones.