Ge(110) c(8×10) reconstructions stabilized by vibrations

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{
  "created": "2025-04-22T20:46:00.696073+00:00", 
  "metadata": {
    "license_addendum": null, 
    "keywords": [
      "Ge(110) surface reconstruction", 
      "DFT", 
      "PBE", 
      "RVV10"
    ], 
    "is_last": true, 
    "title": "Ge(110) c(8\u00d710) reconstructions stabilized by vibrations", 
    "conceptrecid": "2646", 
    "edited_by": 576, 
    "contributors": [
      {
        "email": "dabrowski@ihp-microelectronics.com", 
        "familyname": "Dabrowski", 
        "affiliations": [
          "1IHP \u2013 Leibniz-Institut f\u00fcr innovative Mikroelektronik, Im Technologiepark 25, 15236 Frankfurt (Oder), Germany"
        ], 
        "givennames": "Jarek"
      }
    ], 
    "references": [
      {
        "citation": "J. Dabrowski, SSRN, 5166338 (2025)", 
        "doi": "10.2139/ssrn.5166338", 
        "comment": "First preprint available at SSRN, amended manuscript submitted to Surf. Sci.", 
        "type": "Preprint", 
        "url": "https://papers.ssrn.com/sol3/papers.cfm?abstract_id=5166338"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "_oai": {
      "id": "oai:materialscloud.org:2647"
    }, 
    "status": "published", 
    "doi": "10.24435/materialscloud:eq-s8", 
    "owner": 1744, 
    "id": "2647", 
    "publication_date": "Apr 23, 2025, 21:10:46", 
    "description": "Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110) c(8\u00d710) as a case study, this work employs Density Functional Theory (DFT) calculations to examine the role of vibrational entropy in surface reconstruction stability. The Ge(110) c(8\u00d710) unit cell consists of interstitial-based pentamers (Universal Building Block model, UBB) interspersed with regions appearing in STM images as unreconstructed. DFT calculations predict that adding more pentamers lowers the surface energy, contradicting experimental findings. This discrepancy is resolved when vibrational entropy is accounted for and sur-face divacancies are introduced in addition to the UBB pentamers. These divacancies are similar to those proposed earlier in the Tetramer-Heptagonal and Tetragonal Ring (THTR) reconstruction model. The nearest neighbors of the vacancy sites are rebonded as on monatomic step edges. The differences in the vibrational entropy contributed by pentamers, divacancies, and unreconstructed surface stabilize Ge(110) c(8\u00d710) reconstructions with the pentamer density observed experimentally. The presence of divacancies is conceptually consistent with the presence of monatomic steps in Ge(110) \u201c16\u00d72\u201d, the most stable reconstruction of this surface.", 
    "mcid": "2025.64", 
    "version": 1, 
    "_files": [
      {
        "size": 428752, 
        "description": "ZIP with pseudopotential files in UPF format (2 files).", 
        "key": "1_upf_pseudopotential_files.zip", 
        "checksum": "md5:85fd321716c7e0b17bc6d62dd40a39a0"
      }, 
      {
        "size": 272588, 
        "description": "ZIP with atomic structures in CIF format (22 files). Accuracy level: converged (see the reference). Jmol script embedded in CIF will color-code various surface reconstruction elements (pentamers, zigzags, adatoms, vacancy sites).", 
        "key": "2_cif_files_converged.zip", 
        "checksum": "md5:8b3e7722992b8654f66d58794f6a0c1e"
      }, 
      {
        "size": 7634501, 
        "description": "ZIP with atomic structures in CIF format (756 files). Accuracy level: structure scan (see the reference). For some files, Jmol script embedded in CIF will color-code surface pentamers and Ge(110) zigzags.", 
        "key": "3_cif_files_structure_scan_accuracy.zip", 
        "checksum": "md5:48be4ddfcf48f0c4e29e692b9850b3c8"
      }
    ]
  }, 
  "updated": "2025-04-23T19:10:46.701577+00:00", 
  "id": "2647", 
  "revision": 5
}