Diamondoids have been of great interest in recent years due to their role in nanotechnology, drug-delivery and medicine. In this review paper we introduce at first the cage nature of diamondoid molecules (polymantanes, adamantologues), the variety of their crystalline lattice structures, the nature of their structural isomers, their stereoisomers, and their other molecular specificities are pre...

Diamondoids have been of great interest in recent years due to their role in nanotechnology, drug-delivery and medicine. In this review paper we introduce at first the cage nature of diamondoid molecules (polymantanes, adamantologues), the variety of their crystalline lattice structures, the nature of their structural isomers, their stereoisomers, and their other molecular specificities are pre...

Diamond hydrocarbons (or diamondoids) are hydrocarbons that have a carbon skeleton superimposable on the diamond lattice and contain one or more adamantane units. Recently it was found that many higher diamondoids (containing four to eleven adamantane units) are present in petroleum and can be isolated by a series of methods that include HPLC and GC techniques. We develop QSPR equations using m...

Marilyn Monroe knew that "diamonds are a girl's best friend" but, in the meantime, many chemists have realized that they are also extremely attractive objects in contemporary chemistry. The chemist's diamonds are usually quite small (herein: nanometer-sized "diamondoids") and as a result of their unique structure are unusual chemical building blocks. Since lower diamondoids (up to triamantane) ...

Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic bandgaps, optical properties, thermal transport and mechanical strength at the nanoscale. The recently discovered higher diamondoids have thus generated much excitement in re...

We report self-assembly and phase transition behavior of lower diamondoid molecules and their primary derivatives using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. Two lower diamondoids (adamantane and diamantane), three adamantane derivatives (amantadine, memantine and rimantadine) and two artificial molecules (ADM·Na and DIM·Na) are studied separately ...

We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results follow the trends of well-converged plane-wave DFT calculations for the size dependence of the optical gap, but they predict gaps that are 1-2 eV higher. The...

Isomeric diamond hydrocarbons (diamondoids or polymantanes) with the same number n of adamantane units share the same molecular formula C(Q)(CH)(T)(CH(2))(S) and can be divided into valence isomers (denoted as Q-T-S) by partitioning the number C = Q + T + S of their carbon atoms according to whether they are quaternary, tertiary, or secondary. Vertices of dualists are the centers of adamantane ...

Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their aqueous environments, to understand function it is essential know the structure dynamics water molecules first hydration shells. In this study, we adapt a reactive force field (ReaxFF) atomistically resolved molecular simulations hydrated diamondoids characterize interfacial structure. We p...

In this report, we describe the first isolation and structural verification of the diamondoid cyclohexamantane, C26H30, a material that has probably never previously existed anywhere in crystalline form. Since the diamond surface can terminate in hydrogen,[1] cyclohexamantane may be thought of as a nanometer-sized diamond of approximately 10 21 carats. In fact, the cyclohexamantane structure ha...