石墨烯厚度与其力-距离关系的实验和模拟研究

doi:10.19596/j.cnki.1001-246x.8270

计算物理 ›› 2021, Vol. 38 ›› Issue (4): 441-446.DOI: 10.19596/j.cnki.1001-246x.8270

石墨烯厚度与其力-距离关系的实验和模拟研究

房勇¹(), 金永中¹, 陈建¹^,*(), 宗洪祥², 张丽英³

1. 四川轻化工大学材料腐蚀与防护四川省重点实验室, 四川自贡 643000
2. 西安交通大学金属材料强度国家重点实验室, 陕西西安 710049
3. 岭南师范学院清洁能源材料化学广东普通高校重点实验室, 广东湛江 524048

收稿日期:2020-09-07 出版日期:2021-07-25 发布日期:2021-12-21
通讯作者: 陈建
作者简介:房勇(1983-), 讲师, 博士, 研究方向为多尺度计算机模拟, E-mail: fangyong@suse.edu.cn
基金资助:
材料腐蚀与防护四川省重点实验室(2020CL15);材料腐蚀与防护四川省重点实验室(2020CL20);四川轻化工大学人才引进项目(2017RCL34)

Experimental and Simulation Studies on Relation Between Graphene Thickness and Its Force-distance Curve

Yong FANG¹(), Yongzhong JIN¹, Jian CHEN¹^,*(), Hongxiang ZONG², Liying ZHANG³

1. Material Corrosion and Protection Key Laboratory of Sichuan Province, Sichuan University of Science and Engineering, Zigong, Sichuan 643000, China
2. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, China
3. Key Laboratory of Clean Energy Materials Chemistry of Guangdong Higher Education Institutes, Lingnan Normal University, Zhanjiang, Guangdong 524048, China

Received:2020-09-07 Online:2021-07-25 Published:2021-12-21
Contact: Jian CHEN

摘要/Abstract

摘要：

通过原子力显微镜高度曲线确定高度分别为0.57 nm、0.90 nm和1.30 nm三个石墨烯片，随后进行多次力-距离曲线测量。结果发现：三个石墨烯片吸附力数值的平均值分别为0.30 nN、0.32 nN和0.34 nN，脱附力的平均值分别为5.33 nN、5.66 nN和7.24 nN。实验显示吸、脱附力随石墨烯厚度的增加单调递增，表明测量力-距离曲线可能成为一种判断石墨烯厚度的方法。为解释不同厚度石墨烯片力-距离曲线，构建铂基底与单、双和三层石墨烯相互作用的共格界面模型，采用第一性原理模拟方法对模型界面分离功和界面电荷转移进行计算。结果发现三个模型界面分离功分别为10.0 eV·nm^-2、10.4 eV·nm^-2和10.8 eV·nm^-2, 石墨烯片越厚界面分离功越大，计算结果与实验结果中吸附力数值变化趋势相同。

关键词: 石墨烯厚度, 原子力显微镜, 力-距离曲线, 第一性原理

Abstract:

Relation between graphene thickness and its force-distance curve is studied with atomic force microscope and first-principles calculations. Firstly, we located relatively smooth graphene sheets with atomic force microscope line-profile, and got three graphene samples with thickness of 0.57 nm, 0.90 nm and 1.30 nm. Then, we tested force-distance curves of the samples with multiple measurements. It shows that average value of adsorption forces of the samples are 0.30 nN, 0.32 nN and 0.34 nN, and the average value of desorption forces are 5.33 nN, 5.66 nN and 7.24 nN, respectively. It shows that both adsorption and desorption forces are increased with the increasing of graphene thickness, which implies that it could be an alternative method to measure thickness of graphene with force-distance curves provided by AFM. In order to explain the experimental result, we built platinum-graphene coherent interface models by combining Pt with one, two and three graphene layers, and calculated interface separation work with first-principles calculation. Simulation results showed that the interface separation work for the models are 10.0 eV·nm^-2, 10.4 eV·nm^-2 and 10.8 eV·nm^-2, respectively. It is consistent with the trend of adsorption forces in experiment.

Key words: graphene thickness, atomic force microscope, force-distance curve, first-principles

中图分类号:

O613.71

房勇, 金永中, 陈建, 宗洪祥, 张丽英. 石墨烯厚度与其力-距离关系的实验和模拟研究[J]. 计算物理, 2021, 38(4): 441-446.

Yong FANG, Yongzhong JIN, Jian CHEN, Hongxiang ZONG, Liying ZHANG. Experimental and Simulation Studies on Relation Between Graphene Thickness and Its Force-distance Curve[J]. Chinese Journal of Computational Physics, 2021, 38(4): 441-446.

图/表 5

图1 单、双层和三层石墨烯与Pt(111)形成的共格界面模型

Fig.1 Coherent interface models of Pt(111) and single, double, and triple layer graphene

图2 不同厚度石墨烯片AFM形貌图及沿灰线测得高度曲线(横纵坐标单位为纳米)

Fig.2 AFM images of graphene sheets with different thickness and height profiles (in nm) along the gray lines

图3 厚度为0.57 nm石墨烯AFM力-距离曲线单次测量结果

Fig.3 AFM force-distance curve of graphene with height of 0.57 nm

图4 不同厚度石墨烯吸附、脱附力实验测量结果(散点)、10次测量平均值(点线)及平均值的标准误差(误差棒)

Fig.4 Experimental adsorption and desorption forces of graphene with different thickness, mean values and standard errors of mean

图5 (a) 单、(b)双层和(c)三层石墨烯与Pt(111)相互作用系统电荷布居数差值计算结果

Fig.5 Calculated Mulliken population differences between Pt and (a) single, (b) double and (c) triple layer of graphene

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石墨烯厚度与其力-距离关系的实验和模拟研究

Experimental and Simulation Studies on Relation Between Graphene Thickness and Its Force-distance Curve

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