Abstract
利用密度泛函理论研究了Aun（n=2-9）团簇吸附一个乙醇分子的结构和电子性质.研究结果表明：Aun（n=2-9）团簇的最稳定构型为二维平面结构,Au6团簇最稳定;吸附过程是通过金团簇上一个特定的金原子与乙醇分子中氧原子相互作用完成,形成了20种稳定构型;金原子的配位数对吸附作用影响明显;作为吸附主体的金团簇和被吸附的乙醇分子在吸附前后构型无明显变化,它们之间为弱相互作用.
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