王璐 副教授

发布时间:2016-12-09访问量:88设置

研究方向:计算材料与计算纳米科学

所在课题组:李有勇教授课题组


代表性论文:
      已在SCI国际期刊上发表论文二十余篇,总引用次数超过150次。代表性论文发表情况如下:
1. Lu Wang, Kyuho Lee, Yi-Yang Sun, Michael Lucking, Zhongfang Chen, Ji Jun Zhao, Shengbai B. Zhang. Graphene Oxide as an Ideal Substrate for Hydrogen Storage, ACS Nano, 2009, 3: 2995-3000. 
2. Lu Wang,  Feng Yan,  Helen L. W. Chan and Feng Ding, Formation and Healing of Vacancies in Graphene Chemical Vapor Deposition (CVD) Growth, J. Am. Chem. Soc., 2013, 135: 4476-4482. 
3. Lu Wang,  Feng Yan,  Helen L. W. Chan and Feng Ding, A Structural Stability Diagram of Multiple Vacancies and Defect Self-healing in Graphene, Nanoscale, 2012, 4, 489-7493. 
4. Lu Wang, Y. Y. Sun, Kyuho Lee, D. West, Z. F. Chen, J. J. Zhao, and S. B. Zhang, Stability of Graphene Oxide Phases from First-principles Calculations, Phys. Rev. B 2010, 82: 161406 (Rapid communication). 
5. Lu Wang, Jijun Zhao. Haiping Fang. Water Clusters Confined in Nonpolar Cavities by Ab Initio Calculations, J. Phys. Chem. C, 2008, 112: 11779-11785. 
6. Lu Wang, Jijun Zhao, Fengyu Li, Haiping Fang, Jian Ping Lu. First-Principles Study of Water Chains Encapsulated in Single-Walled Carbon Nanotube, J. Phys. Chem. C, 2009, 113: 5368-5375. 
7. Lu Wang, Jijun Zhao, Zhen Zhou, S. B. Zhang, Zhongfang Chen. First-Principles Study of Molecular Hydrogen Dissociation on Doped Al12X (X=B, Al, C, Si, P, Mg, and Ca) Clusters, J. Compt. Chem., 2009, 30: 2509-2514. 
8. Lu Wang, Jijun Zhao, Lili Wang, Tianyin Yan, Yi-Yang Sun and Shengbai B. Zhang, Titanium-decorated Graphene Oxide for Carbon Monoxide Capture and Separation, Phys. Chem. Chem. Phys., 2011, 13: 21126-21131. 
9. Lu Wang, Jijun Zhao, Yi-Yang Sun, and Shengbai B. Zhang, Characteristics of Raman Spectra for Graphene Oxide from ab initio Simulations, J. Chem. Phys., 2011, 135, 184503. 
10. Lu Wang, Jijun Zhao. Competition Between Supercluster and Stuffed Cage Structures in Medium-sized Gen(n=30-39) Clusters, J. Chem. Phys., 2008, 128: 024302. 
11.  Lu Wang, Jijun Zhao, Fengyu Li, Zhongfang Chen, Boron Fullerenes with 32-56 Atoms: Irregular Cage Configurations and Electronic Properties, Chem. Phys. Lett., 2010, 501: 16. 
12.  Lu Wang, Jijun Zhao. Lowest-energy Structures and Photoelectron Spectra of InnPn (n=1-12) Clusters from Density Functional Theory, J. Mol. Struc.: THEOCHEM, 2008, 862: 133-137.
13.  Lu Wang, Jijun Zhao. Which Is the Lowest-Energy Structure of Al13 Clusters: Assessment of Different Exchange-Correlation Functionals in Density Functional Theory, J. Compt. Theor. Nanos, 2009, 6: 449-453. 
14. Haili Gao, Lu Wang, Jijun Zhao, Feng Ding, and Jianping Lu, Band Gap Tuning of Hydrogenated Graphene: H Coverage and Configuration Dependence, J. Phys. Chem. C 2011, 115: 3236.
15.  Lizhao Liu, Lu Wang, Junfeng Gao, Jijun Zhao, Xingfa Gao, Zhongfang Chen, Amorphous Structural Models for Graphene Oxides, Carbon, 2012, 50: 1690.
16.  Jijun Zhao, Lu Wang, Fengyu Li, Zhongfang Chen, B80 and Other Medium-sized Boron Clusters: Core-shell Structures, Not Hollow Cages, J. Phys. Chem. A, 2010, 114: 9969. 
17. Lili Wang, Lu Wang, Jijun Zhao, and Tianying Yan, Adsorption of Selected Gases on Metal-organic Frameworks and Covalent organic Frameworks: A Comparative Grand Canonical Monte Carlo Simulation, J. Appl. Phys., 2012,111: 112628. 
18. Jijun Zhao, Lu Wang, Jianming Jia, Xiaoshuang Chen, Xiaolan Zhou, Wei Lu. Lowest-energy Structures of AlnPn (n=1-9) Clusters from Density Functional Theory, Chem. Phys. Lett., 2007, 443: 29-33. 
19. Fengyu Li, Lu Wang, Jijun Zhao, John Rui-Hua Xie, Kevin E. Riley, Zhongfang Chen, What is The Best Density Functional to Describe Water Clusters: Evaluation of Widely Used Density Functionals with Various Basis Sets for (H2O)n (n=1-10), Theor. Chem. Acc., 2011, 130: 341.
20.  Jianguang Wang, Lu Wang, Li Ma, Jijun Zhao, Baolin Wang, Guanghou Wang. Structures, Electronic Properties, and Hydrogen-Storage Capacity of Single-walled TiO2 Nanotubes, Physica E, 2009, 41: 838.
21.  Jingjing Liu, Lu Wang, Jijun Zhao. Density Functional Theory Calculations of Water Fullerenes: (H2O)n Clusters with n=20-40, J. Compt. Theor. Nanos, 2009, 6: 454.
22. Y. Y. Sun, Kyuho Lee, Lu Wang, Yong-Hyun Kim, Wei Chen, Zhongfang Chen, S. B. Zhang, Accuracy of Density Functional Theory Methods for Weakly Bonded Systems: The Case of Dihydrogen Binding on Metal Centers, Phys. Rev. B, 2010, 82: 073401. 
23. Fengyu Li, Yuan Liu, Lu Wang, Jijun Zhao and Zhongfang Chen, Improved Stability of Water Clusters (H2O)30–48: a Monte Carlo Search Coupled with DFT Computations, Theor. Chem. Acc., 2012, 131: 1163. 
24. Hua Tian, Chong Zhang, Lu Wang, JiJun Zhao, Chuang Dong, Bin Wen, Qing Wang, Ab initio Molecular Dynamics Simulation of Binary Cu64Zr36 Bulk Metallic Glass: Validation of the Cluster-plus-glue-atom Model, J. Appl. Phys. 2011, 109: 123520.


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邮箱:lwang22@suda.edu.cn


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