中国物理B ›› 2018, Vol. 27 ›› Issue (1): 16801-016801.doi: 10.1088/1674-1056/27/1/016801
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
Charge distribution in graphene from quantum calculation
Ze-Fen Liang(梁泽芬), Sheng-Ling Ma(马生凌), Hong-Tao Xue(薛红涛), Fan Ding(樊丁), Jingbo Louise Liu, Fu-Ling Tang(汤富领)
- 1 Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou 730050, China;
2 Department of Mechanical and Electrical Engineering, Lanzhou Institute of Technology, Lanzhou 730050, China;
3 Department of Chemistry, Texas A & M University, Kingsville, TX 78363, USA
Charge distribution in graphene from quantum calculation
Ze-Fen Liang(梁泽芬)1,2, Sheng-Ling Ma(马生凌)1, Hong-Tao Xue(薛红涛)1, Fan Ding(樊丁)1, Jingbo Louise Liu3, Fu-Ling Tang(汤富领)1,3
- 1 Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou 730050, China;
2 Department of Mechanical and Electrical Engineering, Lanzhou Institute of Technology, Lanzhou 730050, China;
3 Department of Chemistry, Texas A & M University, Kingsville, TX 78363, USA
摘要：
The local charge distributions of different shape graphene sheets are investigated by using the quantum calculations. It is found that the charge distribution on carbon atom is not uniform, strongly depending on its position in the graphene and its local atomic environment condition. The symmetrical characteristic and geometrical structures of graphene also have an important influence on the charge distribution. The charges of atom at the graphene edge are strongly related to their surrounding bonds. It is found that the charges of double-bonded atom at the zigzag edge are closely related to the bond angle, but the charges of double-bonded atom at the armchair edge are mainly influenced by the area of triangle. The charges of triple-bonded atom at the edge are mainly affected by the standard deviation of the length of the associated triple bonds.
中图分类号: (Graphene films)
- 68.65.Pq