Sun Jiao, Lu Wen Cai, Wang Hong, Li Ze-Sheng, Sun Chia-Chung
State Key Lab of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
J Phys Chem A. 2006 Mar 2;110(8):2729-38. doi: 10.1021/jp051033+.
The stable structures, energies, and electronic properties of neutral, cationic, and anionic clusters of Al(n) (n = 2-10) are studied systematically at the B3LYP/6-311G(2d) level. We find that our optimized structures of Al5(+), Al9(+), Al9(-), Al10, Al10(+), and Al10(-) clusters are more stable than the corresponding ones proposed in previous literature reports. For the studied neutral aluminum clusters, our results show that the stability has an odd/even alternation phenomenon. We also find that the Al3, Al7, Al7(+), and Al7(-) structures are more stable than their neighbors according to their binding energies. For Al7(+) with a special stability, the nucleus-independent chemical shifts and resonance energies are calculated to evaluate its aromaticity. In addition, we present results on hardness, ionization potential, and electron detachment energy. On the basis of the stable structures of the neutral Al(n) (n = 2-10) clusters, the Al(n)O (n = 2-10) clusters are further investigated at the B3LYP/6-311G(2d), and the lowest-energy structures are searched. The structures show that oxygen tends to either be absorbed at the surface of the aluminum clusters or be inserted between Al atoms to form an Al(n-1)OAl motif, of which the Al(n-1) part retains the stable structure of pure aluminum clusters.
在B3LYP/6 - 311G(2d)水平上系统研究了Al(n)（n = 2 - 10）中性、阳离子和阴离子团簇的稳定结构、能量及电子性质。我们发现，我们优化得到的Al5(+)、Al9(+)、Al9(-)、Al10、Al10(+)和Al10(-)团簇结构比先前文献报道中的相应结构更稳定。对于所研究的中性铝团簇，我们的结果表明其稳定性存在奇偶交替现象。我们还发现，根据结合能，Al3、Al7、Al7(+)和Al7(-)结构比其相邻结构更稳定。对于具有特殊稳定性的Al7(+)，计算了其核独立化学位移和共振能量以评估其芳香性。此外，我们还给出了硬度、电离势和电子脱离能的结果。基于中性Al(n)（n = 2 - 10）团簇的稳定结构，在B3LYP/6 - 311G(2d)水平上进一步研究了Al(n)O（n = 2 - 10）团簇，并搜索了最低能量结构。结构表明，氧倾向于要么吸附在铝团簇表面，要么插入Al原子之间形成Al(n - 1)OAl基序，其中Al(n - 1)部分保留了纯铝团簇的稳定结构。
