| BeO分子在不同方向外电场中的能量和光谱 |
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| 引用本文： | 姜明,苟富均,闫安英,张传武,苗峰.BeO分子在不同方向外电场中的能量和光谱[J].物理学报,2010,59(11):7743-7748. |
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| 作者姓名： | 姜明 苟富均 闫安英 张传武 苗峰 |
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| 作者单位： | (1)荷兰皇家科学院等离子体物理研究所,荷兰 3430BE; (2)西南民族大学电信学院,成都 610041 |
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| 基金项目： | 国家自然科学基金(批准号:10676025),国家外专局2009年度外国文教专家重点项目(批准号:Z-200903)资助的课题. |
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| 摘 要： | 用密度泛函理论,选用B3LYP/6-311g方法优化,研究了不同方向外电场(0.0—0.05a.u.)对聚变堆第一壁材料中BeO分子的键长、总能量、电荷分布、能级、能隙和红外光谱的影响.计算结果表明,随着外电场从0.0增加到0.05a.u.,BeO分子的键长逐渐增长,总能量E逐渐降低,但能隙EG不断增大.能隙的增大表明了BeO分子在外电场中化学反应的活性减弱,分子结构在外电场中相对稳定,因此随着外电场的增加,BeO分子中的O原子与从反应堆中逃逸出来的H原子结合更困难,这对ITER中的聚变反应是有利的.
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| 关 键 词： | BeO 外电场 能量 聚变堆第一壁材料 |
| 收稿时间： | 2009-11-28 |
| 修稿时间： | 1/5/2010 12:00:00 AM |
Energy and spectrum of BeO molecule under the electric field from different directions |
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| Jiang Ming,Guo Fu-Jun,Yan An-Ying,Zhang Chuan-Wu,Miao Feng.Energy and spectrum of BeO molecule under the electric field from different directions[J].Acta Physica Sinica,2010,59(11):7743-7748. |
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| Authors: | Jiang Ming Guo Fu-Jun Yan An-Ying Zhang Chuan-Wu Miao Feng |
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| Institution: | College of Electrical Information Engineering, Southwest University for Nationalities, Chengdu 610041,China;Institute for Plasma Physics, Rijnhuizen 3430BE Nieuwgein, The Netherlands;College of Electrical Information Engineering, Southwest University for Nationalities, Chengdu 610041,China;College of Electrical Information Engineering, Southwest University for Nationalities, Chengdu 610041,China;College of Electrical Information Engineering, Southwest University for Nationalities, Chengdu 610041,China |
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| Abstract: | Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are studied. The results indicate that the bond length of BeO molecule increass,but the system energy decreases as the external electric field increases from 0.0 to 0.05 a.u. At the same time, the energy gaps between the HOMO and LUMO become separated with the increase of electric field. It shows that the structure of BeO molecule is steady under external electric field so that oxygen atom in BeO is difficult to combine with hydrogen atom escaping from the reactor. |
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| Keywords: | BeO external electric field energy the first wall materials in a fusion reactor |
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