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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
[1] Gou F, Kleyn A W, Gleeson M A 2008 Int. Rev. Phys. Chem. 27 229
[2] and Molecular structure I. Spectra of Diatomic Molecules (Bejing: Science Press) p403 (in Chinese)〖赫兹堡著,王鼎昌译 1983
[3] Gou F, Gleesonb M A, Kleyn A W 2006 Phys. Chem. Chem. Phys. 8 5522
[4] Press) p76 (in Chinese)[郝嘉琨 2007 聚变堆材料 (北京: 化学工业出版社) 第76页]
[5] Lu X, Ning J, Qin Y, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3235
[6] Lu X, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3242
[7] Lu X D, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Gou F, Zhang C W, Yan Y, Jiang M 2009 Nucl. Instrum. Methods Phys. Res. B 267 3238
[8] Fu Y Z, Zhu Y B, Zhong G Q, Cheng J Q 2007 At. Energ. Sci. Technol. 41 172 (in Chinese)[傅彦彰、 朱玉宝、 钟国强、 陈珏铨. 2007 原子能科学与技术 41 172 Khakshouri S, Duffy D M 2009 Phys. Rev. B 80 035415 〖8] Hao J K. 2007 Fusion Materials (Bejing: Chemical Industry
[9] Frisch M J, Trucks GW, Schegel H B 2003 Gauasian 03, Revision B03 (Pittsburgh PA: Gaussian Inc.)
[10] Zhao J, Cheng X L, Yang X D, Zhu Z H 2009 Acta Phys. Sin. 58 5280 (in Chinese)[赵 俊、 程新路、 杨向东、 朱正和 2009 物理学报 58 5280]
[11] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin. 56 5704 (in Chinese)[徐国亮、 刘玉芳、 孙金锋、 张现周、 朱正和 2007 物理学报 56 5704]
[12] Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese)[黄多辉、 王藩侯、 閔 军、朱正和 2009 物理学报 58 3052]
[13] Wu D L, Cheng X L, Yang X D, Xie A D, Wan H J 2008 Acta Phys. Sin. 57 7582 (in Chinese) [伍冬兰、程新路、杨向东、谢安东、万慧军 2008 物理学报 57 7582]
[14] Herzberg G(Translated by Wang D C)1983 Molecular Spectra
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[1] Gou F, Kleyn A W, Gleeson M A 2008 Int. Rev. Phys. Chem. 27 229
[2] and Molecular structure I. Spectra of Diatomic Molecules (Bejing: Science Press) p403 (in Chinese)〖赫兹堡著,王鼎昌译 1983
[3] Gou F, Gleesonb M A, Kleyn A W 2006 Phys. Chem. Chem. Phys. 8 5522
[4] Press) p76 (in Chinese)[郝嘉琨 2007 聚变堆材料 (北京: 化学工业出版社) 第76页]
[5] Lu X, Ning J, Qin Y, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3235
[6] Lu X, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Zhang C W, Yan Y, Jiang M, Gou F 2009 Nucl. Instrum. Methods Phys. Res. B 267 3242
[7] Lu X D, Qin Y, Ning J, Zhou T, Deng C Y, Meng C, Qiu Q, Gou F, Zhang C W, Yan Y, Jiang M 2009 Nucl. Instrum. Methods Phys. Res. B 267 3238
[8] Fu Y Z, Zhu Y B, Zhong G Q, Cheng J Q 2007 At. Energ. Sci. Technol. 41 172 (in Chinese)[傅彦彰、 朱玉宝、 钟国强、 陈珏铨. 2007 原子能科学与技术 41 172 Khakshouri S, Duffy D M 2009 Phys. Rev. B 80 035415 〖8] Hao J K. 2007 Fusion Materials (Bejing: Chemical Industry
[9] Frisch M J, Trucks GW, Schegel H B 2003 Gauasian 03, Revision B03 (Pittsburgh PA: Gaussian Inc.)
[10] Zhao J, Cheng X L, Yang X D, Zhu Z H 2009 Acta Phys. Sin. 58 5280 (in Chinese)[赵 俊、 程新路、 杨向东、 朱正和 2009 物理学报 58 5280]
[11] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin. 56 5704 (in Chinese)[徐国亮、 刘玉芳、 孙金锋、 张现周、 朱正和 2007 物理学报 56 5704]
[12] Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese)[黄多辉、 王藩侯、 閔 军、朱正和 2009 物理学报 58 3052]
[13] Wu D L, Cheng X L, Yang X D, Xie A D, Wan H J 2008 Acta Phys. Sin. 57 7582 (in Chinese) [伍冬兰、程新路、杨向东、谢安东、万慧军 2008 物理学报 57 7582]
[14] Herzberg G(Translated by Wang D C)1983 Molecular Spectra
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