CAJ | 학술논문

采用密度泛函理论对CO在阴离子团簇AunMg-1、Au-1n (n=1~8)表面的吸附做了系统研究。结果表明, Aun MgCO-1、Aun CO-1团簇的最稳定结构是在团簇Aun Mg-1、Au-1n 最低能量结构的基础上吸附CO形成,CO的吸附没有改变团簇Aun Mg-1、Au-1n 的最低能量结构；吸附后的CO键长变长,表明CO分子被活化；n取值相同时, Aun MgCO-1的吸附能较低,表明Aun CO-1团簇掺杂Mg后稳定性降低；HOMO-LOMO能隙结果表明Aun MgCO-1、Aun CO-1团簇能隙都具有奇偶振荡的现象。
채용밀도범함이론대CO재음리자단족AunMg-1、Au-1n (n=1~8)표면적흡부주료계통연구。결과표명, Aun MgCO-1、Aun CO-1단족적최은정결구시재단족Aun Mg-1、Au-1n 최저능량결구적기출상흡부CO형성,CO적흡부몰유개변단족Aun Mg-1、Au-1n 적최저능량결구；흡부후적CO건장변장,표명CO분자피활화；n취치상동시, Aun MgCO-1적흡부능교저,표명Aun CO-1단족참잡Mg후은정성강저；HOMO-LOMO능극결과표명Aun MgCO-1、Aun CO-1단족능극도구유기우진탕적현상。
The adsorption of CO on anion Mg-doped Gold clusters and anion Gold clusters surfaces has been systematically investigated by density functional theory. The result indicates that the most stable structures of AunMgCO-1,AunCO-1(n=1-8) are generated with CO being adsorbed on the lowest energy structures of Aun Mg-1 , Au-1n , and the most stable structures of Aun Mg-1 , Au-1n clusters are not changed by adsorbing CO molecule. The increased CO bond length demonstrates the activation of the CO molecule. The adsorption energy of Aun MgCO-1 is lower indicates the stability of Aun CO-1 is enhanced by Mg-doped. The HOMO-LUMO energy gaps of Aun Mg-1 and Au-1n clusters exhibit an odd-even oscillatory behavior.