|
|
Al7C团簇的电子结构分析
|
Abstract:
碳掺杂铝团簇可以明显增强团簇的稳定性，改变铝团簇的电子结构。分子轨道分析结果表明C的2P轨道和Al的3S轨道形成了很好的重叠。Al7C团簇的分子轨道与凝胶模型预测的一致。Al7C团簇的电子组态是1S21P62S21D101F5。
Doping carbon into aluminum cluster can significantly increase the stability and changes the elec-tronic structure of the aluminum cluster. Analyses of the molecular orbitals show that the C 2P and Al 3S orbitals overlap very well. The molecular orbitals of Al7C accord with the shell structures predicted by the jellium model. The electronic configuration of Al7C is 1S21P62S21D101F5.
| [1] | Rao, B.K. and Jena, P. (2001) Energetics and Electronic Structure of Carbon Doped Aluminum Clusters. The Journal of Chemical Physics, 115, 778. https://doi.org/10.1063/1.1379973 |
| [2] | Kawamata, H., Negishi, Y., Nakajima, A. and Kaya, K. (2001) Electronic Properties of Substituted Aluminum Clusters by Boron and Carbon Atoms (AlnBm？/AlnCm？); New Insights into s-p Hybridization and Perturbed Shell Structures. Chemical Physics Letters, 337, 255-262. https://doi.org/10.1016/S0009-2614(01)00198-1 |
| [3] | Schriver, K.E., Persson, J.L., Honea, E.C. and Whetten, R.L. (1990) Electronic Shell Structure of Group-IIIA Metal Atomic Clusters. Physical Review Letters, 64, 2539. https://doi.org/10.1103/PhysRevLett.64.2539 |
| [4] | Clemenger, K. (1985) Ellipsoidal Shell Structure in Free-Electron Metal Clusters. Physical Review B, 32, 1359.
https://doi.org/10.1103/PhysRevB.32.1359 |
| [5] | Brack, M. (1993) The Physics of Simple Metal Clusters: Self-Consistent Jellium Model and Semiclassical Approaches. Reviews of Modern Physics, 65, 677. https://doi.org/10.1103/RevModPhys.65.677 |
| [6] | de Heer, W.A. (1993) The Physics of Simple Metal Clusters: Experimental Aspects and Simple Models. Reviews of Modern Physics, 65, 611. https://doi.org/10.1103/RevModPhys.65.611 |
| [7] | Cheng, H.P., Berry, R.S. and Whatten, R.L. (1991) Electronic Structure and Binding Energies of Aluminum Clusters. Physical Review B, 43, 10647-10653. https://doi.org/10.1103/PhysRevB.43.10647 |
| [8] | Li, X., Wu, H., Wang, X.B. and Wang, L.S. (1998) s-p Hybridization and Electron Shell Structures in Aluminum Clusters: A Photoelectron Spectroscopy Study. Physical Review Letters, 81, 1909. https://doi.org/10.1103/PhysRevLett.81.1909 |
| [9] | Ma, L., Issendorff, B. and Aguado, A. (2010) Photoelectron Spectroscopy of Cold Aluminum Cluster Anions: Comparison with Density Functional Theory Results. The Journal of Chemical Physics, 132, Article ID: 104303.
https://doi.org/10.1063/1.3352445 |
| [10] | Wang, H., Zhang, X., Ko, Y.J., Grubisic, A., Gantef？r, G., Schn？ckel, H., Eichhorn, B.W., Lee, M.S., Jena, P., Kandalam, A.K., Kiran, B. and Bowen, K.H. (2014) Aluminum Zintl Anion Moieties within Sodium Aluminum Clusters. The Journal of Chemical Physics, 140, Article ID: 054301. https://doi.org/10.1063/1.4862989 |
| [11] | Khanna, S.N., Rao, B.K. and Jena, P. (2002) Electronic Signature of the Magicity and Ionic Bonding in Al13X (X = Li-K) Clusters. Physical Review B, 65, Article ID: 125105. https://doi.org/10.1103/PhysRevB.65.125105 |
| [12] | Luo, Z., Grover, C.J., Reber, A.C., Khanna, S.N. and Castleman Jr., A.W. (2013) Probing the Magic Numbers of Aluminum-Magnesium Cluster Anions and Their Reactivity toward Oxygen. Journal of the American Chemical Society, 135, 4307-4313. https://doi.org/10.1021/ja310467n |
| [13] | Osorio, E., Vasquez, A., Florez, E., Mondragon, F., Donald, K.J. and Tiznado, W. (2013) Theoretical Design of Stable Small Aluminium-Magnesium Binary Clusters. Physical Chemistry Chemical Physics, 15, 2222-2229.
https://doi.org/10.1039/C2CP42015E |
| [14] | Rexer, E.F., Jellinek, J., Krissinel, E.B., Parks, E.K. and Riley, S.J. (2002) Theoretical and Experimental Studies of the Structures of 12-, 13-, and 14-Atom Bimetallic Nickel/Aluminum Clusters. The Journal of Chemical Physics, 117, 82.
https://doi.org/10.1063/1.1481386 |
| [15] | Reddy, B.V., Khanna, S.N. and Deevi, S.C. (2001) Electronic Structure and Magnetism in (FeAl)n (n ≤ 6) Clusters. Chemical Physics Letters, 333, 465-470. https://doi.org/10.1016/S0009-2614(00)01393-2 |
| [16] | Bailey, M.S., Wilson, N.T., Roberts, C. and Johnston, R.L. (2003) Structures, Stabilities and Ordering in Ni-Al Nanoalloy Clusters. The European Physical Journal D, 25, 41-55. https://doi.org/10.1140/epjd/e2003-00218-2 |
| [17] | Yang, H., Zhang, Y. and Chen, H. (2014) Dissociation of H2 on Carbon Doped Aluminum Cluster Al6C. The Journal of Chemical Physics, 141, Article ID: 064302. https://doi.org/10.1063/1.4891860 |
| [18] | Du, N., Yang, H. and Chen, H. (2017) Covalent versus Ionic Bonding in Al-C Clusters. The Journal of Physical Chemistry A, 121, 4009-4018. https://doi.org/10.1021/acs.jpca.7b01532 |
| [19] | Naumkin, F.Y. (2008) Flat-Structural Motives in Small Alumino-Carbon Clusters CnAlm (n = 2-3, m = 2-8). The Journal of Physical Chemistry A, 112, 4660-4668. https://doi.org/10.1021/jp711230x |
| [20] | 李文杰, 杨慧慧, 陈宏善. H2在Al7-团簇解离吸附的理论研究[J]. 物理学报, 2013, 62(5): 053601. |
| [21] | 杨慧慧, 李文杰, 陈宏善. 碳掺杂铝团簇AlnC (n = 6、7)的电子结构与稳定性[J]. 原子与分子物理学报, 2013, 30(4): 579-584. |
| [22] | Rao, B.K. and Jena, P. (1999) Evolution of the Electronic Structure and Properties of Neutral and Charged Aluminum Clusters: A Comprehensive Analysis. The Journal of Chemical Physics, 111, 1890. https://doi.org/10.1063/1.479458 |
