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AlB+n(n=2~10) 团簇结构和红外振动光谱研究
引用本文:李莉莎,刘甫,孙久雨,何金龙,张冯望东,王俊斐,姜振益. AlB+n(n=2~10) 团簇结构和红外振动光谱研究[J]. 光子学报, 2014, 40(2): 321-326. DOI: 10.3788/gzxb20114002.0321
作者姓名:李莉莎  刘甫  孙久雨  何金龙  张冯望东  王俊斐  姜振益
作者单位:(1西北大学 物理学系,西安 710069 )
(2西北大学 现代物理研究所,西安 710069)
摘    要:用密度泛函理论的B3LYP方法在6-311G(d)水平上对AlB+n(n=2~10)团簇几何结构、稳定性、电子结构和成键特性进行了系统理论研究,得到了AlB+n(n=2~10)团簇的最稳定结构.结果表明,硼原子间容易聚集,铝原子处于整个硼原子集团的外围.与相应中性AlBn团簇相比,Al-B键作用变弱,使正价团簇(n=6和10除外)结构变化较大|对AlB+n(n=2~10)和相应中性团簇能隙的计算分析表明,AlB+n 团簇的稳定性有所增强,其中AlB+3、AlB+5和AlB+8团簇尤为显著|通过对最稳定构型红外振动光谱的研究分析表明,硼原子间对称或非对称振动、铝原子不动的振动模式更容易出现较强谱峰,即硼原子间更容易成键.

关 键 词:AlB+n团簇  密度泛函理论  结构与稳定性  红外振动光谱
收稿时间:2010-12-08

Theoretical Study of Structure and Infrared Vibration Spectra about AlB+n (n=2~10) clusters
LI Li-sha,LIU Fu,SUN Jiu-yu,HE Jin-long,ZHANG Feng-wangdong,WANG Ju. Theoretical Study of Structure and Infrared Vibration Spectra about AlB+n (n=2~10) clusters[J]. Acta Photonica Sinica, 2014, 40(2): 321-326. DOI: 10.3788/gzxb20114002.0321
Authors:LI Li-sha  LIU Fu  SUN Jiu-yu  HE Jin-long  ZHANG Feng-wangdong  WANG Ju
Affiliation:(1.Department of Physics,Northwest University,Xi′an 710069,P.R.China)
(2.Institute of Modern Physics,Northwest University,Xi′an 710069,P.R.China)
Abstract: The geometrical structures,relative stabilities,electronic structures and bonding properties of AlB+n(n = 2~10) clusters have been investigated by using the density functional theory at the level B3LYP/6-311G(d).With the most stable structures obtained,it shows that the boron atoms are more likely to get together,remaining the Al atom lying around the boron-atom group.Compared to the neutral clusters,the effect of Al-B bonds becomes weaker,which leading to a relative bigger change of geometry to neutral clusters when n=2~4 and n=7~10.Via calculating the energy gap for both positive charged and neutral clusters,we found that the stability of AlBn+ (n = 2~10) clusters enhances,especially for AlB+3,AlB+5 and AlB+8 clusters.Infrared vibration spectra of the most stable structures are also investigated.The vibration mode with symmetrical or no-symmetrical vibration between B atoms and fixed Al atom are easier to perform a more intense spectral peak.This result indicates that the B atoms should be preferential to bond.
Keywords:   Clusters of AlB+n(n=2~10)  Density Functional Theory (DFT)  Structures and stability  Infrared vibration spectra
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