排序方式: 共有26条查询结果,搜索用时 15 毫秒
1.
2.
3.
全势能线性Muffin-Tin轨道组合分子动力学方法及其在半导体团簇结构计算中的应用 总被引:1,自引:0,他引:1
研究原子团簇的结构及其与之相关的物理和化学的性质是当前国际上一个活跃的研究前沿.全势能线性Muffin-Tin轨道组合法是目前国际上最先进的第一性原理分子动力学方法之一.本文简要地阐述了全势能线性Muffin-Tin轨道组合法的原理,以及本研究小组用此方法在半导体原子团簇结构研究中的部分结果. 相似文献
4.
5.
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
6.
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
7.
The structures and energies of a Ga4N4 cluster have been calculated using a full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) method. We obtained twenty-four structures for a Ga4N4 cluster. The most stable structure we obtained is a C8 three-dimensional structure, the energy of which is lower than that of the C2v symmetry structure proposed by Kandalam et al. [J. Phys. Chem. B106 (2002) 1945] The calculated results show that the isomer with an N3 subunit is preferred, supporting the previous result made by Kandalam et al,We found that the most stable structure of Ga4N4 clusters presented semiconductor-like properties through the calculation of the density of states. 相似文献
8.
9.
10.
通过2-呋喃甲醛与4-甲氧基苯甲酰肼缩合,得到一种新型的希夫碱配体2-呋喃甲醛缩-4-甲氧基苯甲酰腙(HL),将HL与Ni(NO3)2·6H2O、MnCl2·4H2O分别在乙醇与丙酮的混合溶剂中反应,采用溶剂挥发获得配体单晶、不同构型的新型配合物NiL2和Mn(HL)2Cl2单晶。采用元素分析、红外光谱、核磁共振、X-射线单晶衍射对HL、NiL2和Mn(HL)2Cl2进行表征,结构分析表明HL属于三方晶系,空间群R3,晶胞参数a=2.442(2)nm,b=2.442(2)nm,c=1.1354(10)nm,γ=120°,Z=18。NiL2和Mn(HL)2Cl2均属于单斜晶系,空间群P21/n和P21/c。NiL2属于近似平面四方构型,晶胞参数a=1.2067(8)nm,b=0.5774(4)nm,c=1.8418(13)nm,β=107.122(11)°,Z=2;Mn(HL)2Cl2属于扭曲八面体构型,晶胞参数a=0.9155(4)nm,b=0.7217(4)nm,c=2.0336(9)nm,β=96.047(9)°,Z=2。用琼脂扩散法测定了配体和配合物对大肠杆菌、金黄色葡萄球菌、绿脓杆菌的抑制活性,结果显示NiL2对金色葡萄球菌有显著的抑制作用。 相似文献