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BeO分子在不同方向外电场中的能量和光谱
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]西南民族大学电信学院,成都610041, [2]荷兰皇家科学院等离子体物理研究所,荷兰3430BE
  • 相关基金：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
作者： 姜明[1], 苟富均, 闫安英[1], 张传武[1], 苗峰[1]
关键词： BeO, 外电场, 能量, 聚变堆第一壁材料, BeO, external electric field, energy, the first wall materials in a fusion reactor
中文摘要：

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.

英文摘要：

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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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876