课题组简介:
课题组主要采用多重尺度计算方法, 进行功能材料的理论设计，研究材料的结构与物性、生长工艺，材料中的物理化学过程，进行功能纳米器件的设计与模拟。同时，发展量子力学理论与方法。
课题组成员:
武晓君：教授，课题组负责人
电话：0551-63607915
电子邮件：xjwu at ustc.edu.cn
课题组网页: http://staff.ustc.edu.cn/~xjwu
Researcher ID: http://www.researcherid.com/rid/F-1619-2010
范洪义：教授
电 话：0551-63601696
电子邮件：fhym at ustc.edu.cn
张文华：副教授
电话：0551-63607215
电子邮件：whhzhang at ustc.edu.cn
Researcher ID: http://www.researcherid.com/rid/B-3146-2010
研究方向:
1.材料电子结构与物性的理论计算与模拟
2.新型功能材料（能量转换材料、储氢材料、自旋电子器件材料、催化材料、纳米材料等）的设计与性质预测
3.功能材料生长工艺的理论探索
4.材料表面与界面物理化学过程的理论模拟
5.功能纳米器件的理论设计与性能模拟
6.多重尺度计算方法、X射线谱理论模拟与量子力学理论方法的发展与应用
代表性文章:
Xiaojun Wu, and Xiao Cheng Zeng, Double Metallocene Nanowires, J. Am. Chem. Soc. 2009, 131, 14246
Xiaojun Wu, Yong Pei, and Xiao Cheng Zeng, B2C Graphene, Nanotube and Ribbon, Nano Lett. 2009, 9, 1577
Xiaojun Wu, and Xiao Cheng Zeng, Perodic Graphene Nanobud, Nano Lett. 2008, 9, 250
Xiaojun Wu, Zhanping Xu, and Xiao Cheng Zeng, Single-Walled MoTe2 Nanotubes. Nano Lett. 2007, 7, 2987
Xiaojun Wu, Wei An, and Xiao Cheng Zeng, Chemical Functionalization of Boron-nitride Nanotubes with NH3 and Amino Functional Groups. J. Am. Chem. Soc. 2006, 128, 12001
Xiaojun Wu, Jinlong Yang, J. G. Hou, and Q. S. Zhu, Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes. Phys. Rev. B 2004, 69, 153411
Kun Qian, Wenhua Zhang, Huaxing Sun, Jun Fang, Bo He, Yusheng Ma, Zhiqun Jiang, Shiqiang Wei, Jinlong Yang, Weixin Huang, Hydroxyl-induced oxygen activation on “inert” Au nanoparticles for low-temperature CO oxidation J. Catal. 277 (2011), 95-103(理论第一作者）
Wenhua Zhang, Zhenyu Li, Yi Luo and Jinlong Yang, First principles study of the geometric and electronic structure of FeO/Pt(111), J. Phys. Chem. C 113(2009): 8302-8305
Zhenyu Li, Wenhua Zhang, Yi Luo, Jinlong Yang and Jianguo Hou, How graphene is cut upon oxidation? J. Am. Chem. Soc. 131(2009): 6320-6321
Wenhua Zhang, Jinlong Yang, Yi Luo, Susanna Monti and Vincenzo Carravetta, Quantum molecular dynamics study of water on TiO2(110) surface, J. Chem. Phys. 129 (2008): 064703-064710