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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.
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Keywords:
- silica /
- anion clusters /
- density functional theory
[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 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 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 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 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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[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 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 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 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 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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