王荣顺 - 东北师范大学

研究领域

（1）应用量子化学主要研究微观反应动力学、生物量子化学。微观反应动力学主要研究星际分子、自由基、快速反应等小分子的反应机理，进行分子水平的分子设计；生物量子化学主要研究质子迁移的机理和功能。（2）功能材料化学首先，通过实验合成一系列具有光、电、磁性质的有机功能材料，表征其性能，寻找其应用。通过分子设计，在分子层次上研究功能材料的光、电、磁性质及有关机理。曾提出“聚乙炔掺杂导电的双向机制”，经过系统计算n-型和p-型掺杂剂对高聚物导电性能的影响，用孤子模型和能带理论进行深入讨论，发展成“聚合物掺杂导电的双向机制”。本工作的特点是将掺杂剂看成直接参与了导电过程，更符合实验结果；另外，成功地阐明了非共轭聚合物的掺杂导电机制，提出掺杂剂的d轨道搭建了链间导电的“立交桥”模型，使大大提高，成功地揭示了掺杂导电各向异性的本质，并丰富和发展了超分子组装高聚物体系的分子设计思想。第三，我们研制的汽车动力电池正极材料LiFePO4,性能己达到世界水平，相关论文已在德国Advance Material (影响因子8以上)刋物上发表，得到国际认可。 (3) 富勒烯化学主要研究小富勒烯及其衍生物的原子、离子、小分子内嵌物的结构和稳定性;富勒烯嵌入碳纳米管组成豆荚的结构与性能。

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H.M. Xie, R.S. Wang*, Optimized LiFePO4-polyacene cathode material for lithium-ion batteries, J.R. Ying, Adv. Mater., 18 (2006) 2609-2613. (SCI) B. Hong, Y. F. Chang, A. F. Jalbout, Z. M. Su, R. S. Wang*, On the chlorides of C26 fullerene. A theoretical study, Molecular Physics, 105(1) 2007, 95–99. (SCI) Y.Z. Tang, H. Sun, J.Y. Sun, Y.R. Pan, Z.S. Li, R.S. Wang*, Theoretical study of H-abstraction reaction of C2H5OH with NCO, Chem. Phys., 337(1-3), 2007, 119-124. (SCI) Y.Z. Tang, H. Sun, Y.R. Pan, X.M.Pan, R.S. Wang*, Theoretical study of the hydrogen abstraction reaction of CH3OH with NCO, Mol. Phys. 105(8), 2007, 967-972. (SCI) Y.Z. Tang, H. Sun, Y.R. Pan, R.S. Wang*, DFT Study on the Mechanisms of C4H2 + CN Reaction, Chem. Lett., 36(5), 2007, 644-645. (SCI) Y.Z. Tang, H. Sun, Y.R. Pan, X.M.Pan, R.S. Wang*, DFT Studies on the Mechanism of the Reaction of C2H5S With NO2, Inter. J. Quant. Chem., 107(9), 2007, 1907-1914. (SCI) Y. Z. Tang, H. Sun, Y.R. Pan, X.M. Pan, R.S. Wang*, DFT Studies on the Multi-Channel Reaction of CH3S+NO2, Inter. J. Quant. Chem., 107(6), 2007, 1495-1501. (SCI) L.L. Sun, Y. F. Chang, B. Hong, R.S. Wang*, Theoretical Studies of Structures and Stabilities of Endohedral Fullerenes X0/n+@C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1–3), Inter. J. Quant. Chem., 107(5), 1241-1247, 2007. (SCI) H.M. Xie, M.J. Han, H.Y. Yu, G.L. Yang, Y. Chu, R.S. Wang*, 聚吡咯的合成与新型双离子电池性能研究, 高等学校化学学报, 卷(期), page-page, 2007. (SCI) H.M. Xie, H.Y. Yu, R.S. Wang*, LixCn as anode material for lithium ion batteries，Journal of Material Resesrchs, 972, AA06-04, 2007. (SCI) Z. An, J.P. Zhng*, R.S. Wang, Noboru Koga, DFT investigation for 1:2 complexes of bis(hexafluoroacetylacetonato)copper(II) coordinated with 4-(N-tert-butyl-N-oxyamino)pyridine, Polyhedron, 26(9-11), 2007, 2126-2128. (SCI) Z. An, R.S. Wang*, Crystal structure of tetraaqua-bis(norfloxacin)barium(II) 1,4-benzene-dicarboxylate hydrate, [Ba(H2O)(4)(C16H17FN3O3)(2)] [C6H4(COO)(2)] center dot H2O，Zeitschrift. Fur. Kristallographie-new. Crystal. Struct., 221 (3),2006, 372-374. (SCI) G.Z. Li, M. Yu, R.S. Wang, L.Z. Wang, Z.W. Quan, J. Lin*, Fabrication and photoluminescence properties of core-shell structured spherical SiO2@Gd2Ti2O7 : Eu3+ phosphors, J. Mater. Res., 21(9), 2006, 2232-2240. (SCI) H. Sun, H.Q. He, H.W. Gong, X.M. Pan, Z.S. Li, R.S. Wang*, Theoretical investigation into the hydrogen abstraction reaction of CH3CH2F (HFC-161) with OH Chem. Phys. 327(1-2), 91–97, 2006. (SCI) Y. F. Chang, A. F. Jalbout, J. P. Zhang, Z. M. Su, R. S. Wang*, Theoretical study on C32 fullerenes and derivatives, Chem. Phys. Lett., 428(1-3) 2006 148-151,.(SCI) B. Hong, Y. F. Chang, Y. Q. Qiu, H. Sun, Z. M. Su, R. S. Wang*, MP2 theory investigation on the halides of D6hC36:C36Xn (X = F, Cl, Br; n=2, 4, 6, 12), J. Chem. Phys., 124(14) 2006 144108:1-5. (SCI) H. Sun, H.Q. He, B. Hong, Y.F. Chang, Z. An, R.S. Wang*, Theoretical Study of the Mechanism of CH2CO+CN Reaction, Int. J. Quantum. Chem., 106(4), 894-905, 2006. (SCI) Y. F. Chang, J. P. Zhang, H. Sun, B. Hong, Z. An, R. S. Wang*, Geometry and Stability of Fullerene Cages: C24 to C70, Int. J. Quan. Chem., 105(2) 2006 142-147. (SCI) Y. F. Chang, J. P. Zhang, B. Hong, H. Sun, Z. An, R. S. Wang*, D5hC50X10: Saturn-like fullerene derivatives (X = F, Cl, Br) J. Chem. Phys. 123(9) 2005 094305: 1-4. (SCI)