• 文献标题:   Chemisorption of hydrogen atoms and hydroxyl groups on stretched graphene: A coupled QM/QM study
  • 文献类型:   Article
  • 作  者:   KATIN KP, PRUDKOVSKIY VS, MASLOV MM
  • 作者关键词:   strained graphene, radical adsorption, chemisorption energie, firstprinciples calculation, qm/qm study
  • 出版物名称:   PHYSICS LETTERS A
  • ISSN:   0375-9601 EI 1873-2429
  • 通讯作者地址:   Natl Res Nucl Univ MEPhI
  • 被引频次:   12
  • DOI:   10.1016/j.physleta.2017.06.017
  • 出版年:   2017

▎ 摘  要

Using the density functional theory coupled with the nonorthogonal tight-binding model, we analyze the chemisorption of hydrogen atoms and hydroxyl groups on the unstrained and stretched graphene sheets. Drawback of finite cluster model of graphene for the chemisorption energy calculation in comparison with the QM/QM approach applied is discussed. It is shown that the chemisorption energy for the hydroxyl group is sufficiently lower than for hydrogen at stretching up to 7.5%. The simultaneous paired chemisorption of hydrogen and hydroxyl groups on the same hexagon has also been examined. Adsorption of two radicals in ortho and para positions is found to be more energetically favorable than those in meta position at any stretching considered. In addition the energy difference between adsorbent pairs in ortho and para positions decreases as the stretching rises. It could be concluded that the graphene stretching leads to the loss of preferred mutual arrangement of two radicals on its surface. (C) 2017 Elsevier B.V. All rights reserved.