| TiC分子在外电场中的能量研究 |
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| 引用本文： | 周平,姜明.TiC分子在外电场中的能量研究[J].四川师范大学学报(自然科学版),2012,35(4):530-533. |
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| 作者姓名： | 周平 姜明 |
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| 作者单位： | 1. 四川师范大学数学与软件科学学院,四川成都,610066
2. 西南民族大学电信学院,四川成都,610041 |
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| 基金项目： | 国家自然科学基金，国家外专局2010年度外国文教专家重点基金 |
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| 摘 要： | 采用密度泛函理论,选取B3P86/6-311++g(d,p)优化方法,研究了外电场对TiC分子的总能量、最高占据轨道能量、最低空轨道能量,以及能隙的影响.结果表明,外电场从0.0增加到0.015 a.u.时,体系的总能量随着外电场的增加而逐渐增大,但外电场从0.02 a.u.增加到0.05 a.u.时,总能量却随着电场的增加而减少;最高占据轨道能量EH、最低空轨道能量EL,以及能隙EG均随着外电场的增加而减小.能隙EG的减小,表明外电场使TiC分子的活性增加.因此,当TiC分子作为国际热核聚变实验堆第一壁候选材料时,应该考虑外电场导致TiC分子活性增加的不利影响.
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| 关 键 词： | TiC分子 外电场 能量 |
Study on the Energy of TiC Molecule in the External Electric Field |
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| ZHOU Ping
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JIANG Ming.Study on the Energy of TiC Molecule in the External Electric Field[J].Journal of Sichuan Normal University(Natural Science),2012,35(4):530-533. |
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| Authors: | ZHOU Ping JIANG Ming |
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| Affiliation: | 1.College of Mathematics and Software Science,Sichuan Normal University,Chengdu 610066,Sichuan; 2.College of Electrical Information Engineering,Southwest University for Nationalities,Chengdu 610041,Sichuan) |
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| Abstract: | Based on the density functional theory DFT/ B3p86 at 6-311g level,the effects of external electric field on system energy,HOMO energy(EH),LUMO energy(EL) and HOMO-LOMO gap(EG) of optimized TiC molecule are investigated.The results indicate that the system energy increases as the external electric field increasing from 0.0 to 0.015 a.u,while it decrease as the external electric field increasing from 0.02 a.u.to 0.05 a.u..At the same time,EL,EH and EG decrease with external electric field increasing,the decrease in EG shows that the activity of TiC molecule increases in external electric field.Therefor,as an ITER candidate material,TiC should be considered for its unfavorable increased activity in an external electrical field. |
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| Keywords: | TiC molecule external electric field energy |
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