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. Key words: titanium borides; first-principle calculations; mechanical properties; density of states; Mulliken atomic population analysis 1 Introduction With the actual increasing interest... of Ti2B, TiB and TiB2 by the Mulliken atomic population analysis and tabulated them in Table 5. In Table 5, Ti atoms of TiB2 have the largest charge values among the three titanium borides. The large......
(OH)18(H2O)6 is shown in Fig.2. 2.2 Calculation theory and method Mulliken population analysis is a theoretic method which can give some concise information of the electronics distribution... Bond population analysis on combination of favorable growth unit of Al(OH)3 crystals CHEN Qi-yuan(陈启元), WU Zheng-ping(吴争平), YIN Zhou-lan(尹周澜) , LI Jie(李 洁) School of Chemistry......
;Mulliken population analysis for S and Mo binding with S 4) 在MomSn团簇中,电荷均是由Mo原子向S原子转移的,表明Mo-S键具有离子键的特性. 5) 计算得到的MomSn(m+n≤8)团簇的最低能量结构,将作为后续计算中的高温,真空条件下MomSn团簇动力学模拟的重要参考依据,从而为硫化钼的真空热分解实验的组分挥发问题提供理论解释...; average binding energy; Mulliken population 近年来,随着基本物质结构理论研究的深入,VIB族元素团簇及其掺杂元素引起了人们的关注.钼原子具有特殊的价电子组态(4d55s1),即d,s壳层均处于半满填充.因此,对钼及其硫化物的显微结构和形成机理的探索引起了研究人员的广泛关注.目前,有关Mon团簇的研究,已有大量的文献报道.DELLY等[1]采用自洽场局域自旋密度近似方......
, Nanning 530004, China; 3. School of Physics Science and Engineering, Guangxi University, Nanning 530004, China) Abstract: The structural relaxation, atomic Mulliken populations and electronic... map: (a) Two coordinated S atoms; (b) Bulk Fe and its four coordinated S atoms; (c) Surface Fe and its two coordinated S atoms 表5 原子的Mulliken键的布居 Table 5 Mulliken bond population of atom......
Atomic states and properties of Ru-electrocatalyst PENG Hong-jian(彭红建)1, 2, XIE You-qing(谢佑卿)2,WEI De-liang(魏得良)1 1. School of Chemistry and Chemical Engineering, Central South University...(OA), the atomic states of Ru-electrocatalyst with hcp structure was determined as [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23. The potential curve, elasticity and the temperature dependence of linear......
; population analysis 铝酸钠溶液晶种分解是生产氧化铝的关键工序,其分解产物氢氧化铝的质量直接影响氧化铝产品的粒度和强度.国内外对从过饱和铝酸钠溶液... Nonferrous Met Soc China, 2005, 15(3): 671-679. [20] CHEN Qi-yuan, WU Zheng-ping, YIN Zhou-lan. Bond population analysis on combination of favorable growth unit of Al(OH)3 crystals[J]. Trans......
Atomic diffusion properties in wire bonding LI Jun-hui(李军辉), WANG Fu-liang(王福亮), HAN Lei(韩 雷), DUAN Ji-an(段吉安), ZHONG Jue(钟 掘) College of Mechanical-Electronical Engineering, Central South... and ion-sputter thinning, and was tested by using transmission electron microscope (F30). The results show that the atomic diffusion at the bonded interface appears. The thickness of Au/Al interface......
Qualitative Analysis of Relationship between Refractive Index and Atomic Parameters of Solid Materials 黄艺东1,罗遵度1 (1.Fujian Institute of Research on the Structure of Matter,Chinese Academy... relation between the refractive index and the structure and composition of materials. A qualitative relation between the refractive index and some atomic parameters of materials was proposed......
Chromium accumulation, microorganism population and enzyme activities in soils around chromium-containing slag heap of steel alloy factory HUANG Shun-hong(黄顺红), PENG Bing(彭 兵... between soil microbial population and chromium contents. Dehydrogenase activity is greatly depressed by chromium in the soil. The results imply that dehydrogenase activity can be used as an indicator......
Atomic simulation on evolution of nano-crystallizaion in amorphous metals WANG Yu(王 宇), WANG Xiu-xi(王秀喜), WANG Hai-long(王海龙) Key Laboratory of Mechanical Behavior and Design of Materials... for developing bulk nano-crystalline materials with controlled microstructures. Key words: atomic simulation; evolution; nano-crystallization; amorphous metals 1 Introduction Because......