(SiO2)n-(n≤7)团簇的密度泛函研究

张岩; 陈雪风; 齐凯天; 李兵; 杨传路; 盛勇

doi:10.7498/aps.59.4598

摘要

采用密度泛函理论中的广义梯度近似对(SiO2)n-(n≤7)负离子团簇的几何构型进行了优化,并对能量和频率进行了计算. 通过对计算结果的分析发现, 与近邻尺寸的团簇比较, (SiO2)4-团簇最低能量结构更加稳定; (SiO2)n-(n≥4

关键词:

Geometric structures of (SiO2)n-(n≤7)anion clusters are optimized by using the generalized gradient approximation density functional theory. The energy and vibrational frequency have been calculated. The lowest energy (SiO2)4- cluster is found to be more thermodynamically favored compared with other neighboring sized cluster isomers. Additionally,the lowest energy (SiO2)n-(n≥4)clusters grow up regularly based on the lowest energy (SiO2)4- cluster.

Keywords:

作者及机构信息

(1)鲁东大学物理与电子工程学院,烟台 264025; (2)四川大学材料科学与工程学院,成都 610065

基金项目: 国家自然科学基金(批准号: 10674114) 资助的课题.

Authors and contacts

(1)College of Material Science and Engineering,Sichuan University, Chengdu 610065, China; (2)College of Physics and Electronics,Ludong University, Yantai 264025, China

参考文献

[1]	Holmes D L 1969 Elements of Physical Geology (New York: Ronald Press)Chapt. 3
[2]	Jena P, Khanna S N, Rao B K 1992 Physics and Chemistry of Finite System: From Clusters to Crystals(Boston: Kluwer Academic Pulishers)Vols. I and II
[3]	Wu D L, Cheng X L, Yang X D, Xie A D, Yu X G, Deng X H 2007 Acta Phys. Sin. 56 147(in Chinese)[伍冬兰、程新路、杨向东、谢安东、余晓光、邓小辉 2007 物理学报 56 147]
[4]	Li B, Yang C L, Qi K T, Zhang Y, Sheng Y 2009 Acta Phys. Sin. 58 3104(in Chinese) [李兵、杨传路、齐凯天、张岩、盛勇 2009 物理学报 58 3104]
[5]	Sheng Y, Mao H P, Tu M J 2008 Acta Phys. Sin. 57 4153(in Chinese)[盛勇、毛华平、涂铭旌 2008 物理学报 57 4153]
[6]	Wang H Y, Li X B, Tang Y J, Chen X H, Wang C Y, Zhu Z H 2005 Acta Phys. Sin. 54 3565(in Chinese) [王红艳、李喜波、唐永建、谌晓洪、王朝阳、朱正和 2005 物理学报 54 3565]
[7]	Harkless J A W, Stillinger D K, Stillinger F H 1996 J. Phys. Chem. 100 1098
[8]	Nayak S K, Rao B K, Khanna S N, Jena P 1998 J. Chem. Phys. 109 1245
[9]	Flikkema E, Bromley S T 2003 Chem. Phys. Lett. 378 622
[10]	Flikkema E, Bromley S T 2004 J. Phys. Chem. B 108 9638
[11]	Chu T S, Zhang R Q, Cheung H F 2001 J. Phys. Chem. B 105 1705
[12]	Lu W C, Wang C Z, Nguyen V, Schmid M W, Gordon M S, Ho K M 2003 J. Phys. Chem. A 107 6936
[13]	Chelikowsky J R 1998 Phys. Rev. B 57 3333
[14]	Xu C, Wang W, Zhang W, Zhuang J, Liu L, Kong Q, Zhao L, Long Y, Fan K, Qian S, Li Y 2000 J. Phys. Chem. A 104 9518
[15]	Nedelec J M, Hench L L 2000 J. Non-Cryst. Solids 277 106
[16]	Zhang R Q, Chu T S, Cheung H F, Wang N, Lee S T 2001 Phys. Rev. B 64 113304
[17]	Zhang D J, Zhang R Q 2006 J. Phys. Chem. B 110 1338
[18]	Wales D J, Doye J P K 1997 J. Phys. Chem. A 101 5111
[19]	Wang L S, Wu H, Desai S R, Fan J, Colson S D 1996 J. Phys. Chem. 100 8697
[20]	Wang L S, Desai S R, Wu H, Nicholas 1997 Z. F. Phys. D 40 36
[21]	Delley B 2000 J. Chem. Phys. 113 7756
[22]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

施引文献

[1]	Holmes D L 1969 Elements of Physical Geology (New York: Ronald Press)Chapt. 3
[2]	Jena P, Khanna S N, Rao B K 1992 Physics and Chemistry of Finite System: From Clusters to Crystals(Boston: Kluwer Academic Pulishers)Vols. I and II
[3]	Wu D L, Cheng X L, Yang X D, Xie A D, Yu X G, Deng X H 2007 Acta Phys. Sin. 56 147(in Chinese)[伍冬兰、程新路、杨向东、谢安东、余晓光、邓小辉 2007 物理学报 56 147]
[4]	Li B, Yang C L, Qi K T, Zhang Y, Sheng Y 2009 Acta Phys. Sin. 58 3104(in Chinese) [李兵、杨传路、齐凯天、张岩、盛勇 2009 物理学报 58 3104]
[5]	Sheng Y, Mao H P, Tu M J 2008 Acta Phys. Sin. 57 4153(in Chinese)[盛勇、毛华平、涂铭旌 2008 物理学报 57 4153]
[6]	Wang H Y, Li X B, Tang Y J, Chen X H, Wang C Y, Zhu Z H 2005 Acta Phys. Sin. 54 3565(in Chinese) [王红艳、李喜波、唐永建、谌晓洪、王朝阳、朱正和 2005 物理学报 54 3565]
[7]	Harkless J A W, Stillinger D K, Stillinger F H 1996 J. Phys. Chem. 100 1098
[8]	Nayak S K, Rao B K, Khanna S N, Jena P 1998 J. Chem. Phys. 109 1245
[9]	Flikkema E, Bromley S T 2003 Chem. Phys. Lett. 378 622
[10]	Flikkema E, Bromley S T 2004 J. Phys. Chem. B 108 9638
[11]	Chu T S, Zhang R Q, Cheung H F 2001 J. Phys. Chem. B 105 1705
[12]	Lu W C, Wang C Z, Nguyen V, Schmid M W, Gordon M S, Ho K M 2003 J. Phys. Chem. A 107 6936
[13]	Chelikowsky J R 1998 Phys. Rev. B 57 3333
[14]	Xu C, Wang W, Zhang W, Zhuang J, Liu L, Kong Q, Zhao L, Long Y, Fan K, Qian S, Li Y 2000 J. Phys. Chem. A 104 9518
[15]	Nedelec J M, Hench L L 2000 J. Non-Cryst. Solids 277 106
[16]	Zhang R Q, Chu T S, Cheung H F, Wang N, Lee S T 2001 Phys. Rev. B 64 113304
[17]	Zhang D J, Zhang R Q 2006 J. Phys. Chem. B 110 1338
[18]	Wales D J, Doye J P K 1997 J. Phys. Chem. A 101 5111
[19]	Wang L S, Wu H, Desai S R, Fan J, Colson S D 1996 J. Phys. Chem. 100 8697
[20]	Wang L S, Desai S R, Wu H, Nicholas 1997 Z. F. Phys. D 40 36
[21]	Delley B 2000 J. Chem. Phys. 113 7756
[22]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

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