Experimental work involving artificial maturation of modern sediments was carried out to determine if diamondoids can be generated from biosynthetic precursors abundant in modern sediments. Mineral catalysts of distinctive properties, including montmorillonite K10, acidic aluminosilicate and CaCO3 were used in the hydrous pyrolysis of organic-rich modern sediments to examine which type of catal...

Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. An ab initio method we calculated the quantum conductance and the essential electronic properties of two lower diamondoids (adamantane and diamantane) and three of their important derivatives (amantadine, memantine and rimantadine). We also studies two artificial mole...

We compute the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules are also investigated by time-dependent DFT and compared with experiment. We analyze the structural distortion and...

The electronic and vibrational spectroscopic properties and ionization energies of diamondoids (nano-diamonds, microdiamonds) are computed using density functional theory (DFT). Spectra of both the neutral and cationic forms of diamondoids, ranging in size from C10H16 to C38H42, and the IR spectrum of a diamondoid-PAH hybrid molecule are presented. For the 23 neutral species, the C-H stretching...

A selection of diamondoid hydrocarbons, from adamantane to [121321] heptamantane, have been analysed by multi-wavelength laser Raman spectroscopy. Spectra were assigned using vibrational frequencies and Raman intensities were calculated by employing the B3LYP functional and the split valence basis set of Schafer, Horn and Ahlrichs with polarisation functions on carbon atoms. The variation of th...

Density Functional Theory has been utilized to investigate the electronic and structural characteristics of Aluminium phosphide (AlP). The exchange-correlation potential was calculated using Generalized Gradient Approximation. structural, vibrational features AlP diamondoids nanocrystals were investigated at PBE/6-31(d) level, which included polarization functions. Vibrational modes have optimi...

Understanding the interaction of biological molecules with materials is essential in view of the novel potential applications arising when these two are combined. To this end, we investigate the interaction of DNA with diamondoids, a broad family of tiny hydrogen-terminated diamond clusters with high technological potential. We model this interaction through quantum-mechanical computer simulati...