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41.
利用密度泛函理论(DFT)对GanN-(n=2—8)和GanN-2 (n=1—7)阴离子团簇的结构及稳定性进行了研究.在B3LYP/6-31G*水平上进行了结构优化和频率分析,得到了GanN-(n=2—8)和GanN-2(n=1—7)阴离子团簇的基态结构.在这些团簇中,原子总数小于等于6的团簇的几何结构为平面结构,原子总数大于6的团簇的几何结构为立体结构;在所研究的团簇中,Ga4N-,Ga6N-,Ga4N-2和Ga5N-2的基态结构较稳定.
关键词:
nN-m团簇')" href="#">GanN-m团簇
密度泛函理论(DFT)
几何结构 相似文献
42.
In contrast to the chloroplasts from higher plants, Mg~(2+)-induced PS--Ⅱ fluorescence inten-sity increase does not relate to Mg~(2+)-induced surface charge density decrease of thylakoidin the chloroplasts from Codium fragile. Tbe extraction of the green alga chloroplasts withCa~(2+) to remove the 30--31kD polypeptide (Q_B protein) on the thylakoid surface does notaffect the above Mg~(2+)-induced phenomena. If the Ca~(2+)-treated chloroplasts are further di-gested by trypsin to remove the 23kD and 24kD polypeptides on the membrane surface,the Mg~(2+)-induced fluorescence effect will completely disappear whereas the property ofMg~(2+)-induced surface charge density changes remains unchanged. These results not onlyshow that the 23kDa and 24kDa polypeptides on the thylakoid surface are the specific act-ing sites of the cation that induce Chla fluorescence change, but also demonstrate that thecation-induced change of excitation energy distribution between two photosystems is not con-trolled by the electros 相似文献
43.
GanNm+(n=1~8,m=1~2)团簇的结构及稳定性的DFT研究 总被引:2,自引:2,他引:2
用密度泛函理论(DFT)的B3LYP方法在6-31C*水平上对GanN (n=2~8)和GanN2 (n=1~7)阳离子团簇的几何结构、稳定性和振动频率等进行研究,得到GanN (n=2~8)和GanN2 (n=1~7)阳离子团簇的基态结构.其中,GanN (n=2~8)团簇在总原子数≤6时,其几何结构为平面结构,总原子数>6时,其几何结构为立体结构,N原子位于立体结构的中心;GanN2 (n=2~7)团簇在总原子数≤7时,其基态几何结构为平面结构,总原子数>7时,其基态几何结构为立体结构;原子总数为奇数的团簇Ga4N ,Ga6N ,Ga3N2 和Ga5N2 的基态结构较稳定. 相似文献