Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene

Abstract

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.

QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery

“…The QMLMaterial software was designed to allow an easy integration of other first-principles programs. For instance, while writing this paper, the interface with the DFTB code, deMonNano, 56 is already in progress. In this paper, QMLMaterial.3.5 was used for the automatic structural determination of: the Na 20 4 nanoparticle by the DFTB method, also the performance of different acquisition functions and methods in finding the putative GM was investigated; the Mo 6 C 3 nanoparticle where the spin multiplicity (SM) was considered in the structural search by DFT; adsorption site search of H 2 O@CeNi 3 O 5 by DFT; nanoparticles interface or encapsulation: Mg 8 @graphene and Na 3 Mg 3 @carbon nanotube (7,7) by using the DFTB method to explore the PES.…”

“…The QMLMaterial software was designed to allow an easy integration of other first-principles programs. For instance, while writing this paper, the interface with the DFTB code, deMonNano, is already in progress.…”

Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

“…However, such systems are too large and complicated to be explicitly modeled by DFT at the molecular level. Therefore, a specific version of DFT combined with periodic boundary conditions (PBC DFT) is employed to simulate catalysts deposited on periodic systems, such as crystals, surfaces, and nanotubes [136]. It uses Bloch's theorem, which states that the eigenfunction of an electron in a periodic potential ψ nk (r) can be written as the product of a plane wave e ikr and a periodic function u nk (r).…”

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

“…He organized the meeting in 1997 in Vienna and became more or less the leading member of the scientific committee of the series of these meetings. I am glad that a respectable number of friends (18) accepted to write a paper in this dedicated issue. We can notice the large panel of scientific topics covered by Karlheinz's knowledge.…”

“…We can notice the large panel of scientific topics covered by Karlheinz's knowledge. We deeply acknowledge the following contributions related to spectroscopy by Manuel Yañez et al [12], Juan-Carlos Sancho-García and Emilio San-Fabián [13]; excited states by Ágnes Nagy [14], Kalidas Sen et al [15] and Fabrizia Negri et al [16]; DFT developments by Fabio Della Sala et al [17], Mathias Rapacioli and Nathalie Tarrat [18], Emmanuel Fromager et al [19], José Manuel García de la Vega et al [20] and Harry Ramanantoanina [21]; results analysis by Andreas Savin et al [22] and Manuel Richter et al [23]; and, of course, the solid state and surfaces by Leila Kalantari and Fabien Tran et al [24], Denis Salahub et al [25], Peter Blaha et al [26], Samuel B. Trickey [27], William Lafargue-Dit-Hauret and Xavier Rocquefelte [28], Tzonka Mineva and Hazar Guesmi et al [29]. (H.C.)…”