Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimantadine isomers with the functional groups bonded to different carbon sites. By comparing our results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples

Functionalized adamantane: fundamental building blocks for nanostructure self-assembly

We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be very stable in terms of energetics, consistent with available experimental data. Additionally, a hypothetical molecular crystal in a zincblende structure, involving the pair tetra-bora-adamantane and tetra-aza-adamantane, was investigated. This molecular crystal presented a direct and large electronic bandgap and a bulk modulus of 20 GPa. The viability of using those functionalized molecules as fundamental building blocks for nanostructure self-assembly is discussed

Electrical conductivity of MgSiO3 at high temperatures and pressures: implications for the Earth's mantle

The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory, under the thermodynamic conditions of the Earth's lower mantle. We find that the conductivity of pristine MgSiO3 depends strongly on the structural phase of the material, as well as on temperature and pressure. The conductivity of the perovskite phase increases with increasing pressure (depth of the lower mantle) up to 90 GPa, then decreases at higher pressures due to a change in the material's band gap transition from direct to indirect. Finally, the structural phase transition that MgSiO3 undergoes near the bottom of the lower mantle, from perovskite to post-perovskite, causes an increase in the conductivity of MgSiO3, which should contribute to the increase in the electrical conductivity of the Earth's mantle under the thermodynamic conditions of the Earth's D" layer.Comment: 16 pages, 4 figures, 2 table

Doped 2D diamond: properties and applications

In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles calculations. Those systems are composed of 3 diamond-like graphene sheets, with an undoped graphene layer between two 50% doped ones. Our results, based on the analysis of ab-initio molecular dynamics simulations, phonon dispersion spectra, and Born's criteria for mechanical stability, revealed that all four structures are stable. Additionally, their standard enthalpy of formation values are similar to the one of pristine 2D diamond, recently synthesized by compressing three graphene layers. The C$_4$X$_2$ (X = B or N) systems exhibit high elastic constant values and stiffness comparable to the diamond. The C$_4$N$_2$ nanosheets present wide indirect band gaps that could be advantageous for applications similar to the ones of the hexagonal boron nitride (h-BN), such as a substrate for high-mobility 2D devices. On the other hand, the C$_4$B$_2$ systems are semiconductors with direct band gaps, in the 1.6 - 2.0 eV range, and small effective masses, which are characteristics that may be favorable to high carrier mobility and optoelectronics applications

Group-IV graphene- and graphane-like nanosheets

We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones. The analysis on the energetics, associated with the formation of those structures, showed that fluorinated graphane-like sheets are very stable, and should be easily synthesized in laboratory. We also studied the changes on the properties of the graphene-like sheets, as result of hydrogenation or fluorination. The interatomic distances in those graphane-like sheets are consistent with the respective crystalline ones, a property that may facilitate integration of those sheets within three-dimensional nanodevices