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商波
2017-04-13 17:04   审核人:

商波 讲师,男, 汉族 19825月出生于四川泸县。2004年中国科学技术大学本科毕业,2010年中国科学技术大学博士。专业:物理化学。




研究领域:理论和计算化学

全局优化算法的研究和在团簇中的应用。 包含硼团簇, 碳硼烷金属团簇, vdW, 氢键作用团簇的电子性质研究。

硅铟重构表面的理论研究和有机分子在基碳低纬材料表面自组装的模拟, 包含碳管,石墨烯表面分子自组装和输运。

新型功能性材料的电子性质计算:结合试验上发现的新型功能性材料,进行理论计算和模拟, 解释试验现象, 设计新型材料。


联系方式: Emailbshang@cqu.edu.cn  Tel: 13983858642

代表性论文、专著和专利:

1. Bo Shang, Lan-Feng Yuan , Xiao Cheng Zeng, Jinlong Yang,Ab Initio Prediction of Amorphous B84, J. Phys. Chem. A, 114, 2245(2010)

2. Qing Chen, Ting Chen, Ge-Bo Pan, Hui-Juan Yan, Wei-Guo Song, Li-Jun Wan, Zhong-Tao Li, Zhao-Hui Wang, Bo Shang, Lan-Feng Yuan, and Jin-Long Yang, Structural selection of graphenesupramolecular assembly oriented by molecular conformation and alkyl chain, Proc. Natl. Acad. Sci, 105, 16849(2008)

3. Hui Li, Nan Shao, Bo Shang, Lan-Fen Yuang, Jinlong, Yang, Xiao Cheng Zeng Icosahedral B12-Containing Structures of B80, Chem. Commun., 46, 3878(2010)

4. Shudong Zhang, Bo Shang, Jinlong Yang , Wensheng Yan, Shiqiang Wei*, and Yi Xie From VO2 (B) to VO2 (A) nanobelts: first hydrothermal transformation, spectroscopic study and first principles calculation. Phys. Chem. Chem. Phys. 13, 15873 (2011) (Cover Article)

5. Wen-Hui Zhao, Bo Shang, Sheng-Ping Du, Lan-Feng Yuan, Jinlong Yang, and X.C. Zeng, Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution, J. Chem. Phys. 137, 034501 (2012)

6. Bo Shang,Lan-feng Yuan and Jinlong Yang, First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction. CJCP, 25, 403(2012)


Current research topics:


Study and application of globally optimize algorithm, both from molecule mechanism and quantum mechanism, including boron cluster, metal-carborate cluster, vDW cluster, hydrogen-bond clusters.

Theoretical analysis of self-assembly molecules on low-dimensional carbon surface, eg. HOPG and CNT.

Structures and electronic properties of reconstructed surfaces,  including silicon(111)-indium surfaces,  SrTiO3 surfaces.

Electronic structure of Novel materialcombine with newly developed materials by experiment,  VO2TiO2,  SrTiO3.


主要研究工具: Siesta, VASP, CPMD, GULP


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