| 雄黄矿物表面氧化过程的量子化学计算 |
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| 引用本文： | 洪汉烈,肖睿娟,闵新民.雄黄矿物表面氧化过程的量子化学计算[J].矿物学报,2004,24(1):95-98. |
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| 作者姓名： | 洪汉烈 肖睿娟 闵新民 |
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| 作者单位： | 武汉理工大学,材料研究与测试中心,湖北,武汉,430070 |
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| 基金项目： | 国家自然科学基金资助项目(编号:40172017) |
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| 摘 要： | 采用密度泛涵量子化学计算方法对雄黄矿物晶体{010}晶面进行了计算，分析了该晶面的表面化学反应活性，表明表面上不同位置As、S原子的化学活性相差不大；同时对雄黄矿物晶体{010}表面吸附H2O、O2分子时的模型进行了势能面扫描计算，发现H2O和O2分子在该表面吸附时将发生解离，同时雄黄中的As将被氧化而形成砷的氧化物。
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| 关 键 词： | 雄黄 密度泛涵 量子化学 晶体 活性 |
| 文章编号： | 1000-4734(2004)01-0095-04 |
| 修稿时间： | 2003年6月27日 |
QUANTUM CHEMISTRY CALCULATION ON THE OXIDATION PROCESS OF REALGAR SURFACE |
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| HONG Han-lie,XIAO Rui-juan,MIN Xin-min.QUANTUM CHEMISTRY CALCULATION ON THE OXIDATION PROCESS OF REALGAR SURFACE[J].Acta Mineralogica Sinica,2004,24(1):95-98. |
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| Authors: | HONG Han-lie XIAO Rui-juan MIN Xin-min |
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| Abstract: | The chemical activity of the {010} surface of realgar was investigated by the SCF-DV method using B3LYP/LanL2MB basis set. The results showed that there is no significant difference in chemical activity for As at the surface. Geometric optimization was done to search for the configuration of H_2O and O_2 adsorbed on the {010} surface of realgar. The results suggested that the bond lengths of O-O and O-OH in water and oxygen are significantly enlarged, as well as the As-S bond in realgar, indicating that water and oxygen are not stable species and their decomposition may occur, and realgar will be oxidized to arsenic oxide. |
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| Keywords: | realgar quantum chemistry surface reaction activity |
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