Investigação Teórica das Propriedades Estruturais e Eletrônicas da superfície C(100)(2x1):H usando DFT

Abstract

Diamond surfaces have been the subject of a great deal of attention due to the very interesting properties. In the last decade, these systems have been extensively studied because they can be used in several exciting and innovative technological applications when fuctionalized with organic materials. In this point, the focus of the is to understand the new properties of hybrid material. As a first step on the investigation of hybrid systems, we starting a theoretical investigation of the structural and electronic properties of the diamond crystal e also of the monohydride diamond surface, C(100)(2x1):H, using a Density Functional Theory (DFT) with plane wave method and ultrasoft pseudoptencial approximation. Our results obtained for both, diamond cristal andC(100)(2x1):H surfaces are in good agreement with experimental and theoretical data for these systems. The conclusions to be drawn from all our results is that, in order of ensure the correct description of electronic properties of monohydride surface, wemust using a slab with at least ten atomic layers. This information is crucial and it is important on the theorectical modeling of hybrid systems on the future.

Keywords

• Monohydride Diamond Surface
• Density Functional Theory
• Electronic structure