Crystal engineering using functionalized adamantane

We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zincblende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-$\kappa$ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electro-mechanical systems

Optical binding in nanoparticle assembly: Potential energy landscapes

Optical binding is an optomechanical effect exhibited by systems of micro- and nanoparticles, suitably irradiated with off-resonance laser light. Physically distinct from standing-wave and other forms of holographic optical traps, the phenomenon arises as a result of an interparticle coupling with individual radiation modes, leading to optically induced modifications to Casmir-Polder interactions. To better understand how this mechanism leads to the observed assemblies and formation of patterns in nanoparticles, we develop a theory in terms of optically induced energy landscapes exhibiting the three-dimensional form of the potential energy field. It is shown in detail that the positioning and magnitude of local energy maxima and minima depend on the configuration of each particle pair, with regards to the polarization and wave vector of the laser light. The analysis reveals how the positioning of local minima determines the energetically most favorable locations for the addition of a third particle to each equilibrium pair. It is also demonstrated how the result of such an addition subtly modifies the energy landscape that will, in turn, determine the optimum location for further particle additions. As such, this development represents a rigorous and general formulation of the theory, paving the way toward full comprehension of nanoparticle assembly based on optical binding

Electronic properties and hyperfine fields of nickel-related complexes in diamond

We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacancies and boron and nitrogen dopants. The results, in terms of spin, symmetry, and hyperfine fields, were compared with the available experimental data on electrically active centers in synthetic diamond. Several microscopic models, previously proposed to explain those data, have been confirmed by this investigation, while some models could be discarded. We also provided new insights on the microscopic structure of several of those centers.Comment: 21 pages, 8 figure

Defence mechanisms of infertile couples vs. fertile couples

Los mecanismos de defensa (DM) fueron investigados en las parejas infértiles (n = 60) a la espera de su primera consulta de infertilidad, haciendo uso del inventario de mecanismos de defensa (DMI). Cuando se comparó con los resultados de las parejas fértiles (n = 60), mujeres y hombres infértiles demostraron una tendencia significativa a evitar el uso de mecanismos de defensa que permitan la expresión de impulsos agresivos, así como una tendencia al uso excesivo de mecanismos de defensa que permiten la racionalización y la negación de situaciones frustrantes. Estos datos parecen indicar la presencia de rigidez defensiva en las parejas afectadas por estrés reproductivo, mientras que en las parejas en común la flexibilidad defensiva es de esperar.Defence mechanisms (DM) were investigated in infertile couples (n = 60) waiting for their first infertility consultation, making use of the Defense Mechanisms Inventory (DMI). When compared with results of fertile couples (n = 60), infertile men and women showed a significant trend to avoid the use of defence mechanisms that enable the expression of aggressive impulses as well as a tendency to overuse defence mechanisms that enable the rationalization and negation of frustrating situations. Such data seem to indicate the presence of defensive inflexibility in couples affected by reproductive stress, while in common couples defensive flexibility is to be expected.peerReviewe

Influence of the state of light on the optically induced interparticle interaction

A general expression for the energy of interparticle interaction induced by an arbitrary mode of light is determined using quantum electrodynamics, and it is shown that the Casimir-Polder potential is included within this quantum result. Equations are also derived for the corresponding coupling induced by multimode number states of light, and the dependence of the pair energy on the Poynting vector and polarization state is determined. Attention is then focused on the interactions between particles trapped in counterpropagating coherent beams, both with and without interference, and it is shown that the results afford insights into the multiparticle structures that can be optically fabricated with counterpropagating input. Brief consideration is also given to the effect of squeezing the optical coherent state. Extending previous studies of optical binding in Laguerre-Gaussian beams, results are given for the case of particles trapped at radially different locations within the beam structure. Finally, consideration is given to interparticle interactions induced by broadband light, and it is shown how the length of optically fabricated particle chains can be controlled by the use of wavelength filters

Quasiharmonic elastic constants corrected for deviatoric thermal stresses

The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic properties of crystals. Recently we showed that for non-cubic solids SC-QHA calculations develop deviatoric thermal stresses at high temperatures. Relaxation of these stresses leads to a series of corrections to the free energy that may be taken to any desired order, up to self-consistency. Here we show how to correct the elastic constants obtained using the SC-QHA. We exemplify the procedure by correcting to first order the elastic constants of MgSiO$_3$-perovskite and MgSiO$_3$-post-perovskite, the major phases of the Earth's lower mantle. We show that this first order correction is quite satisfactory for obtaining the aggregated elastic averages of these minerals and their velocities in the lower mantle. This type of correction is also shown to be applicable to experimental measurements of elastic constants in situations where deviatoric stresses can develop, such as in diamond anvil cells.Comment: 4 figures, 1 table, submitted to Phys. Rev. B, July 200