Computational simulation of the interaction between titanium cluster and graphene oxide: a theoretical study

Estuardo Salazar, Luiza Goulart, Jussane Rossato


The replacement of teeth in humans is a technique that has been used since ancient civilizations such as the Mayas. The loss of one or more teeth entails several problems such as aesthetic appearance, speech defects and loss of quality of chewing. Nanomaterials are used effectively in different areas of dentistry. A nanostructure that seems promising in a wide range of areas of knowledge and has been little explored for this purpose is graphene oxide (GO). Thus, the aim of this study is to analyze the structural, electronic and energetic properties of the interaction between GO doped with calcium (Ca), phosphorus (P) and silver (Ag) atoms with TiO2 cluster. The bioatoms were chosen due to their compatibility with bone tissue (Ca and P) and antibacterial properties (Ag). Titanium was chosen because it is the most commonly used material in dental implant. For this, calculations of first principles, which is based on the Density Functional Theory (DFT) were used, this theory associated to the method of pseudopotencias is implemented in the SIESTA computational code. The most stable interactions between the doped GO with P, Ca and Ag associated with TiO2 showed binding energies of 3.16, 4.20 and 4.42 eV, respectively. There was chemical adsorption in the interactions with P and Ag. The results of this study show that GO doped with P and Ag may be a candidate for the creation of ultrathin films, and it can be used in implantology.

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