Charge distribution in graphene from quantum calculation

doi:10.1088/1674-1056/27/1/016801

Abstract

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.

Keywords: graphene charge distribution geometry

Received: 07 September 2017
Revised: 16 October 2017
Accepted manuscript online:

PACS:	68.65.Pq	(Graphene films)
	73.22.Pr	(Electronic structure of graphene)
	81.07.Vb	(Quantum wires)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11764027 and 11364025) and the Chinese Scholarship Council (Grant No. 201408625041).

Corresponding Authors: Fu-Ling Tang
E-mail: tfl03@mails.tsinghua.edu.cn

Cite this article:

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) Charge distribution in graphene from quantum calculation 2018 Chin. Phys. B 27 016801

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