{
  "id": "2006.16371",
  "version": "v1",
  "published": "2020-06-29T20:51:05.000Z",
  "updated": "2020-06-29T20:51:05.000Z",
  "title": "Hydrogen inserted into the Si(100)-2x1-H surface: A first-principles study",
  "authors": [
    "T. V. Pavlova"
  ],
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that hydrogen atom forms a dihydride unit on the surface in the most stable neutral and negative charge states. Hydrogen located in the groove between dimer rows and bonded with a second-layer Si atom is also one of the most stable negative charge states. In the positive charge state, hydrogen forms a three-center bond inside a Si dimer, Si-H-Si, similar to the bulk case. A comparison of simulated scanning tunneling microscopy (STM) images with experimental data available in the literature showed that neutral and negatively charged hydrogen-induced defects were already observed in experiments. The results reveal that the adsorption position of an H atom inserted into the Si(100)-2x1-H surface is determined by the charge state of the hydrogen-induced defect.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2020-06-29T20:51:05.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "first-principles study",
      "negative charge states",
      "positive charge state",
      "hydrogen-induced defect",
      "three-center bond inside"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}