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。Al
7C团簇的分子轨道与凝胶模型预测的一致。Al
7C团簇的电子组态是1S
21P
62S
21D
101F
5。
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 Al
7C accord with the shell structures predicted by the jellium model. The electronic configuration of Al
7C is 1S
21P
62S
21D
101F
5.
Al7C团簇,态密度,分子轨道, Al7C Cluster Density of States Molecular OrbitalAl7C团簇的电子结构分析
杨慧慧,陈雨欣. Al7C团簇的电子结构分析The Analysis of Electronic Structure of Al7C Cluster[J]. 凝聚态物理学进展, 2020, 09(02): 26-31. https://doi.org/10.12677/CMP.2020.92004
参考文献ReferencesRao, B.K. and Jena, P. (2001) Energetics and Electronic Structure of Carbon Doped Aluminum Clusters. The Journal of Chemical Physics, 115, 778. <br>https://doi.org/10.1063/1.1379973Kawamata, 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. <br>https://doi.org/10.1016/S0009-2614(01)00198-1Schriver, 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. <br>https://doi.org/10.1103/PhysRevLett.64.2539Clemenger, K. (1985) Ellipsoidal Shell Structure in Free-Electron Metal Clusters. Physical Review B, 32, 1359.
<br>https://doi.org/10.1103/PhysRevB.32.1359Brack, M. (1993) The Physics of Simple Metal Clusters: Self-Consistent Jellium Model and Semiclassical Approaches. Reviews of Modern Physics, 65, 677. <br>https://doi.org/10.1103/RevModPhys.65.677de Heer, W.A. (1993) The Physics of Simple Metal Clusters: Experimental Aspects and Simple Models. Reviews of Modern Physics, 65, 611. <br>https://doi.org/10.1103/RevModPhys.65.611Cheng, H.P., Berry, R.S. and Whatten, R.L. (1991) Electronic Structure and Binding Energies of Aluminum Clusters. Physical Review B, 43, 10647-10653. <br>https://doi.org/10.1103/PhysRevB.43.10647Li, 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. <br>https://doi.org/10.1103/PhysRevLett.81.1909Ma, 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.
<br>https://doi.org/10.1063/1.3352445Wang, H., Zhang, X., Ko, Y.J., Grubisic, A., Ganteför, G., Schnöckel, 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. <br>https://doi.org/10.1063/1.4862989Khanna, 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. <br>https://doi.org/10.1103/PhysRevB.65.125105Luo, 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. <br>https://doi.org/10.1021/ja310467nOsorio, 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.
<br>https://doi.org/10.1039/C2CP42015ERexer, 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.
<br>https://doi.org/10.1063/1.1481386Reddy, 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. <br>https://doi.org/10.1016/S0009-2614(00)01393-2Bailey, 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. <br>https://doi.org/10.1140/epjd/e2003-00218-2Yang, 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. <br>https://doi.org/10.1063/1.4891860Du, N., Yang, H. and Chen, H. (2017) Covalent versus Ionic Bonding in Al-C Clusters. The Journal of Physical Chemistry A, 121, 4009-4018. <br>https://doi.org/10.1021/acs.jpca.7b01532Naumkin, 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. <br>https://doi.org/10.1021/jp711230x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.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.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. <br>https://doi.org/10.1063/1.479458