Structure and stability for (AlN)_n~+ and (AlN)_n~- (n=1-15) clusters

来源 :Science in China(Series B,Chemistry) | 被引量 : 0次 | 上传用户:hekaishou
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Using density functional theory (DFT) method with 6-31G* basis set, we have carried out the optimizing calculation of geometry, vibrational frequency and thermodynamical stability for(AIN)n+ and (AIN)n- (n =1-15) clusters. Moreover, their ionic potential (IP) and electron affinity(EA) were discussed. The results show that the electrical charge condition of the cluster has a relatively great impact on the structure of the cluster and with the increase of n, this kind of impactis reduced gradually. There are no AI-AI and N-N bonds in the stable structure of (AIN)n+ or (AIN)n-, and the AI-N bond is the sole bond type. The magic number regularity of (AIN)n+, and (AIN)n- is consistent with that for (AIN)n, indicating that the structure with even n such as 2, 4,6, … is more stable. In addition, (AIN)10 has the maximal ionization power (9.14 eV) and the minimal electron affinity energy (0.19 eV), which manifests that (AIN)10 is more stable than other clusters. Using density functional theory (DFT) method with 6-31G * basis set, we have carried out the optimization calculation of geometry, vibrational frequency and thermodynamical stability for (AIN) n + and (AIN) n- (n = 1-15) clusters The results show that the electrical charge condition of the cluster has a relatively great impact on the structure of the cluster and with the increase of n, this kind of There are no AI-AI and NN bonds in the stable structure of (AIN) n + or (AIN) n-, and the AI-N bond is the sole bond type. The magic number regularity of (AIN) n + , and (AIN) n- is consistent with that for (AIN) n, indicating that the structure with even n such as 2, 4, 6, ... is more stable. 9.14 eV) and the minimal electron affinity energy (0.19 eV), which manifests that (AIN) 10 is more stable than other clusters.
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