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从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels... 相似文献
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Dextran-modified iron oxide nanoparticles 总被引:1,自引:0,他引:1
Dextran-modified iron oxide nanoparticles were prepared by precipitation of Fe(Ⅱ) and Fe(Ⅲ) salts with ammonium hydroxide by two methods. Iron oxide was precipitated either in the presence of dextran solution, or the dextran solution was added after precipitation. In the second method, the iron oxide particle size and size distribution could be controlled depending on the concentration of dextran in the solution. The nanoparticles were characterized by size-exclusion chromatography, transmission electron microscopy and dynamic light scattering. Optimal conditions for preparation of stable iron oxide colloid particles were determined, The dextran/iron oxide ratio 0-0,16 used in precipitation of iron salts can be recommended for synthesis of nanoparticles suitable for biomedical applications, as the colloid does not contain excess dextran and does not coagulate. 相似文献
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Hydrogen ions were implanted into separation by implantation of oxygen (SIMOX) silicon-on-insulator (SOI) wafers near the oxygen-implantation-induced damage peak under different conditions of energy and dose. It was found that the implanted hydrogen ions not only accelerate the diffusion of oxygen atoms from the annealing ambience into the wafer but also cause an outward diffusion of oxygen atoms in the buried oxide (BOX) layer. Thus, greatly broadened buried oxygen-rich (BOR) layers were formed in our experiments, which are 18%-79% broader than the BOX layer of standard SIMOX SOI wafers under the same conditions of oxygen implantation. The mechanism was discussed. A potential low cost method to fabricate SIMOX SOI wafers is proposed. 相似文献
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设二元函数f(x,y)有稳定点P(x_0,y_0),并设f_(xx)(x_0,y_0)=A,f″_(xy)(x_0,y_0)=B,f″_(yy)(x_0,y_0)=C,△=AC-B~。当△=AC-B~2=0时,f(x,y)在点P(x_0,y_0)处是否有极值的问题,一般教科书都未进行过具体地讨论,本文对这一问题进行了初步地探 相似文献
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利用 Schn-Tremblay 理论计算了 Pb、Sn 超导薄膜在注入准粒子且注入电压很小(ev<2△(?))时的能隙微小增加的效应.同时,把此理论扩展到 ev>>2△_i 的大电压情况,计算出能隙明显减小及超导-正常混合态的结果. 相似文献