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通过采用7种密度泛函理论DFT方法对AlnC进行计算,所得结果与实验数据比较,选择了B3lyp方法和6-311G(d)基组对AlnC及AlnC+ (n=1—8)团簇进行结构优化和频率分析,得到了AlnC及AlnC+基态以及亚稳态结构.当n从小到大变化时,这些
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关键词:
- AlAlnC团簇 /
- 密度泛函理论(DFT) /
- 几何结构
Comparing the results of AlC cluster, computed by 7 methods of density functional theory (DFT), with experimental data, we choose B3lyp/6-311G(d) to optimize the structures and analyse the frequencies of AlnC and AlnC+(n=1—8) clusters. All ground states and metastable states of AlnC and AlnC+ clusters are obtained. Our calculations reveal that there exists a transition from planar to spacial structures with the number of Al atoms increasing. Planar structures is mostly triangle and spacial structure is primarily triangular prism cage structure. Of the high symmetry clusters, only one of neutral and cation has a stable structure. Compared with various kinds of AlnC and AlAlnC+(n=1—8) clusters under study, Al2C and Al5C are stable.[1] Gao H, Liao L Z, Zhang Z H 2009 Acta Phys. Sin. 58 427 (in Chinese) [高 皓、廖龙忠、张朝晖 2009 58 427]
[2] Huang L Q, Pan H Q, Wang J, Tong H M, Zhu K, Ren G X, Wang Y C 2007 Acta Phys. Sin. 56 6712 (in Chinese) [黄丽清、潘华强、任冠旭、童慧敏、王 军、王永昌、朱 可2007 56 6712]
[3] Kawamata H, Negishi Y, Nakajima A, Kaya K 2001 Chem. Phys. Lett. 337 255
[4] Liu Z Y, Wang C R, Huang R B, Zheng L S 1995 Int. J. Mass Spectrom. Ion Processes 141 201
[5] Chertihin G V, Andrews L, Taylor P R 1994 J. Am. Chem. Soc. 116 3513
[6] Zhao J J, Liu B C, Zhai H J, Zhou R F, Ni G Q, Xu Z Z 2002 Solid State Commun. 122 543
[7] Largo A, Redondo P, Barrientos C 2002 J. Phys. Chem. A 106 4217
[8] Boldyrev A I, Simons J, Li X, Wang L S 1999 J Am Chem Soc 121 10193
[9] Boldyrev A I, Simons J, Li X, Chen W W, Wang L S 1999 J. Chem. Phys. 110 8980
[10] Li X, Wang L S, Boldyrev A I, Simons J 1999 J. Am. Chem. Soc. 121 6033
[11] Boldyrev A I, Simons J, Li X, Wang L S 1999 J. Chem. Phys. 111 4993
[12] Cannon N A, Boldyrev A I, Li X, Wang L S 2000 The J. Chem. Phys. 113 2671
[13] Li X, Wang L S, Cannon N A, Boldyrev A I 2002 J. Chem. Phys. 116 1330
[14] Li X, Wang L S 2002 Phys. Rev. B 65 153404
[15] Leskiw B D, Castleman A W 2000 Chem. Phys. Lett. 316 31
[16] Ashman C, Khanna S, Pederson M 2000 Chem. Phys. Lett. 324 137
[17] Naumkin F Y 2008 J. Phys. Chem. A 112 4660
[18] Gou B C, Gu J, Wang S Y 2009 Acta Phys. Sin. 58 3338 (in Chinese)[苟秉聪、顾 娟、王山鹰 2009 58 3338]
[19] Chen X, Deng K M, Wang N Y, Xiao C Y, Yang J, Zhu D J 2009 Acta Phys. Sin. 58 3112 (in Chinese)[陈 宣、邓开明、王倪颖、肖传云、杨 剑、朱冬玖 2009 58 3112]
[20] Jiang Z Y, Luo X M, Li S T, Chu S Y 2006 Int. J. Mass spectrom. 252 197
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[1] Gao H, Liao L Z, Zhang Z H 2009 Acta Phys. Sin. 58 427 (in Chinese) [高 皓、廖龙忠、张朝晖 2009 58 427]
[2] Huang L Q, Pan H Q, Wang J, Tong H M, Zhu K, Ren G X, Wang Y C 2007 Acta Phys. Sin. 56 6712 (in Chinese) [黄丽清、潘华强、任冠旭、童慧敏、王 军、王永昌、朱 可2007 56 6712]
[3] Kawamata H, Negishi Y, Nakajima A, Kaya K 2001 Chem. Phys. Lett. 337 255
[4] Liu Z Y, Wang C R, Huang R B, Zheng L S 1995 Int. J. Mass Spectrom. Ion Processes 141 201
[5] Chertihin G V, Andrews L, Taylor P R 1994 J. Am. Chem. Soc. 116 3513
[6] Zhao J J, Liu B C, Zhai H J, Zhou R F, Ni G Q, Xu Z Z 2002 Solid State Commun. 122 543
[7] Largo A, Redondo P, Barrientos C 2002 J. Phys. Chem. A 106 4217
[8] Boldyrev A I, Simons J, Li X, Wang L S 1999 J Am Chem Soc 121 10193
[9] Boldyrev A I, Simons J, Li X, Chen W W, Wang L S 1999 J. Chem. Phys. 110 8980
[10] Li X, Wang L S, Boldyrev A I, Simons J 1999 J. Am. Chem. Soc. 121 6033
[11] Boldyrev A I, Simons J, Li X, Wang L S 1999 J. Chem. Phys. 111 4993
[12] Cannon N A, Boldyrev A I, Li X, Wang L S 2000 The J. Chem. Phys. 113 2671
[13] Li X, Wang L S, Cannon N A, Boldyrev A I 2002 J. Chem. Phys. 116 1330
[14] Li X, Wang L S 2002 Phys. Rev. B 65 153404
[15] Leskiw B D, Castleman A W 2000 Chem. Phys. Lett. 316 31
[16] Ashman C, Khanna S, Pederson M 2000 Chem. Phys. Lett. 324 137
[17] Naumkin F Y 2008 J. Phys. Chem. A 112 4660
[18] Gou B C, Gu J, Wang S Y 2009 Acta Phys. Sin. 58 3338 (in Chinese)[苟秉聪、顾 娟、王山鹰 2009 58 3338]
[19] Chen X, Deng K M, Wang N Y, Xiao C Y, Yang J, Zhu D J 2009 Acta Phys. Sin. 58 3112 (in Chinese)[陈 宣、邓开明、王倪颖、肖传云、杨 剑、朱冬玖 2009 58 3112]
[20] Jiang Z Y, Luo X M, Li S T, Chu S Y 2006 Int. J. Mass spectrom. 252 197
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