{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T02:58:26Z","timestamp":1760151506483,"version":"build-2065373602"},"reference-count":57,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,3,14]],"date-time":"2022-03-14T00:00:00Z","timestamp":1647216000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>The interest for properties of clusters deposited on surfaces has grown in recent years. In this framework, the Density Functional based Tight Binding (DFTB) method appears as a promising tool due to its ability to treat extended systems at the quantum level with a low computational cost. We report the implementation of periodic boundary conditions for DFTB within the deMonNano code with k-points formalism and corrections for intermolecular interactions. The quality of DFTB results is evaluated by comparison with dispersion-corrected DFT calculations. Optimized lattice properties for a graphene sheet and graphite bulk are in agreement with reference data. The deposition of both benzene monomer and dimers on graphene are investigated and the observed trends are similar at the DFT and DFTB levels. Moreover, interaction energies are of similar orders of magnitude for these two levels of calculation. This study has evidenced the high stability of a structure made of two benzene molecules deposited close to each other on the graphene sheet. This work demonstrates the ability of the new implementation to investigate surface-deposited molecular clusters properties.<\/jats:p>","DOI":"10.3390\/computation10030039","type":"journal-article","created":{"date-parts":[[2022,3,15]],"date-time":"2022-03-15T03:06:10Z","timestamp":1647313570000},"page":"39","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2394-6694","authenticated-orcid":false,"given":"Mathias","family":"Rapacioli","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques LCPQ\/FERMI, UMR5626, Universit\u00e9 de Toulouse (UPS) and CNRS, 118 Route de Narbonne, 31062 Toulouse, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0909-0001","authenticated-orcid":false,"given":"Nathalie","family":"Tarrat","sequence":"additional","affiliation":[{"name":"CEMES, CNRS, Universit\u00e9 de Toulouse, 29 Rue Jeanne Marvig, 31055 Toulouse, France"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"126296","DOI":"10.1016\/j.colsurfa.2021.126296","article-title":"Nanoparticle deposition on heterogeneous surfaces: Random sequential adsorption modeling and experiments","volume":"617","author":"Sadowska","year":"2021","journal-title":"Colloids Surf. 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