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The structures of Ga_3N, GaN_3, Ga_3N_2 and Ga_2N_3 clusters are studied using the full-potential linear-muffin-tin-orbital molecular dynamics (FP-LMTO MD) method. Four structures for Ga_3 N, five structures for GaN_3, nine structures for Ga_3N_2 and nine structures for Ga_2N_3 have been obtained. The most stable structures of these clusters are planar ones. A strong dominance of the N--N bond over the Ga--N and Ga--Ga bonds appears to control the structural skeletons, supporting the previous result obtained by Kandalam and co-workers. The most stable structures of these small GaN clusters displayed semiconductor-like properties through the calculation of the HOMO-LUMO gaps. 相似文献
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用局域密度泛函近似下的全势能线性Muffin-Tin轨道组合分子动力学方法对氮化镓小团簇GanNn(n=2~6)的结构和能量进行了计算,并和已有的报道进行了比较.除Ga2N2外,获得了所有上述团簇的新的最稳定结构.最稳定结构中存在着N2单元或N3单元或两者兼有,表明N-N键在GanNn(n=2~6)团簇的形成中起着决定性的作用.同时,对上述团簇的HOMO-LUMO能量间隔进行了计算.HOMO-LUMO能量间隔为1.601~2.667eV,表明上述团簇将显示像半导体一样的性质. 相似文献
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