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Adsorption Properties of BF_4~- Anions on Graphene

机译：BF_4〜-阴离子在石墨烯上的吸附性能

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摘要

We theoretically have been investigating the basic adsorption properties of BF_4~- anions on graphene as the first step in researching the properties of carbon nanotube (CNT) electrodes in an electric double layer capacitor. To clarify the basic adsorption properties, we used the first principles calculation based on the density functional theory with the generalized gradient approximation for the exchange-correlation energy. As for the results, we found that the adsorbed configuration of BF_4~- anions on graphene changes as their nearest neighbor distance decreases. We show that the electric dipole moment per unit area of BF4~ adsorbed on graphene increases as the nearest neighbor anion distance decreases. On the other hand, the electric dipole moment per BF_4~- anion decreases as the nearest anion neighbor distance decreases. We also found that BF_4~- anions adsorbed on both sides of graphene are more stable than those on one side.
机译：理论上，我们已经研究了BF_4〜-阴离子在石墨烯上的基本吸附性能，这是研究双电层电容器中碳纳米管（CNT）电极性能的第一步。为了阐明基本的吸附性能，我们使用了基于密度泛函理论的第一原理计算方法，并采用了广义梯度近似法计算交换相关能量。结果表明，BF_4〜-阴离子在石墨烯上的吸附构型随其最近邻距离的减小而改变。我们表明，随着最近邻阴离子距离的减小，单位面积吸附在石墨烯上的BF4〜的电偶极矩增加。另一方面，随着最接近的阴离子相邻距离的减小，每个BF_4-阴离子的电偶极矩减小。我们还发现，吸附在石墨烯两侧的BF_4〜-阴离子比一侧吸附的更稳定。

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  • 来源
    《Japanese journal of applied physics》 |2010年第2issue2期|p.02BB04.1-02BB04.3|共3页
  • 作者

    Yuji Kunisada; Hirofumi Kishi; Fajarisandi Dimas; Melanie Yadao David; Hiroshi Nakanishi; Hideaki Kasai; Takuma Asari; Shigeo Hayashi;

  • 作者单位

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan;

    Advanced Device Development Center, Panasonic Corporation, Moriguchi, Osaka 570-8501, Japan;

    Advanced Device Development Center, Panasonic Corporation, Moriguchi, Osaka 570-8501, Japan;

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