Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface

In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.

Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface

To model the adsorption of Na+ in aqueous solution on the semiconductor surface, the interactions of Na+ and Na+(H2O)(n) (n = 1-6) with a clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. The Si(111) surface was described with Si8H12, Si16H20, and Si22H21 Cluster models. The effect of the basis set superposition error (BSSE) was taken into account by applying the counterpoise (CP) correction. The calculated results indicated that the interactions between the Na+ cation and the dangling bonds of the Si(111) surface are primarily electrostatic with partial orbital interactions. The magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. When water molecules are present, the interaction between the Nal and Si(I 11) surfaces weakens and the binding energy has the tendency to saturate. On a Si22H21 cluster described surface, the optimized Na+-surface distance for Na+(H2O)(5) adsorbed at on-top site is 4.16 angstrom and the CP-corrected binding energy (MP2) is -35.4 kJ/mol, implying a weakly adsorption of hydrated Na+ cation on clean Si(111) surface.

动力变形条件下Au迁移、富集的构造地球化学实验研究

对海南二甲金矿和广东河台金矿形成的动力学条件进行了一系列的构造地球化学模拟实验。结果表明,动力变形中发生了明显的力学2化学耦合作用。云母矿物变形强烈,塑性变形,定向拉长显著。黑云母发生了褪色作用,从褐色变成浅褐色甚至无色;白云母干涉色从鲜艳的蓝色变为黄色,甚至无色。随试验温度、压力条件的升高,岩石、矿物从脆性变形向塑性变形演变。动力变形还使岩石和矿物中的元素呈现化学迁移和富集作用:云母矿物中的杂质容量降低,导致铁质释放;硫化物矿物的反射率增高,成矿元素特别是Au 在其不同部位发生一定的变化。自然金颗粒在析出过程中,与Si 、Fe 分离而纯化。动力变形中成矿元素(特别是Au)的迁移、富集等效应是通过压溶作用实现。

冬瓜山层控夕卡岩型Cu-Au矿床的成矿流体地球化学

对冬瓜山层控夕卡岩型铜矿床的矿物流体包裹体进行了深入研究，结果显示，主成矿阶段流体的温度高达350℃～400℃。成矿流体是一种高温、高盐度、高密度的流体，其中的稀土元素具轻稀土富集，Eu呈显著异常、轻重稀土分异明显的特征。由于其特殊的成矿环境，流体的输运过程是一种近于等温的过程，成矿作用发生于偏酸性且较还原的条件下。成矿流体由岩浆源和地层共同提供，是一个典型多成矿物质、多成矿阶段、多控矿因素的层控夕卡岩型矿床。

扬子地块西南缘低温成矿域Au、Sb、Hg、As矿床区域分布上的共生分异及控制因素

扬子地块西南缘大面积低温成矿域的Au、Sb、Hg、As矿床，常出现共生分异的现象，在空间上形成Au、Sb、Hg、As矿床、矿带相伴出现而又相对独立的规律性分布。在详细研究Au、Sb、Hg、As矿床、矿带区域分布及其产出地质背景的基础上，从不同的角度，对制约Au、Sb、Hg、As矿床、矿带共生分异的因素进行了探讨。

四川冕宁稀土矿床碳酸岩PGE地球化学初步研究

报道了四川冕宁稀土矿床碳酸岩7件样品的PGE和Au含量分析结果，其含量（WB／10^-9）范围分别为Ir0．5～0．78，Ru 1．61～6．75，Rh 0．08～0．14，Pt 2．62～12．15，Pd 1．11γ3．65和Au1．24～8．61。原始地幔标准化的PGE模式呈Ru、Pt、Pd相对富集和Ir、Rh相对亏损的“燕子型”。分析认为，碳酸岩具有一定携带PGE的能力；本区碳酸岩具“燕子型”PGE配分模式可能是其源区地幔PGE配分模式的反演；深源富CO2流体交代作用原始地幔可能是形成其“燕子型”PGE配分模式主要因素。

湘西沃溪Au-Sb-W矿床中白钨矿Sm-Nd和石英Ar-Ar定年

利用白钨矿对金属矿床进行了Sm-Nd同位素定年. 研究结果表明, 湘西沃溪Au-Sb-W矿床中白钨矿的Sm, Nd含量较高, Sm/Nd值较大. 在147Sm/144Nd-143Nd/144Nd图解中, 浸染状白钨矿样品呈良好的线性分布, 其对应的等时线年龄为402±6 Ma, εNd(t)值为−30.7. 该矿两个石英样品的40Ar-39Ar年龄谱均呈“马鞍型”, 样品的最小视年龄、坪年龄和等时线年龄基本一致, 其最小视年龄(420±20和414±19 Ma)与白钨矿的Sm-Nd同位素数据相当吻合. 白钨矿的Sm-Nd年龄和石英Ar-Ar年龄均表明沃溪矿床形成于加里东晚期, 这与湖南雪峰山地区的构造演化和一些金锑钨矿床的同位素年代数据相吻合. 白钨矿的初始εNd值异常低, 远低于湖南元古宇地层的相应值, 成矿流体中的Nd很可能来自下伏的更老的陆壳基底. 对该矿成矿时间的厘定和对其成矿物源的制约为进一步认识其矿床成因奠定了基础.