Related papers: The planar-to-tubular structural transition in bor…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
When an excess charge carrier is added to a one-dimensional (1D) semiconductor immersed in a polar solvent, the carrier can undergo self-localization into a large-radius adiabatic polaron. We explore the local optical absorption from the…
Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary to previous studies on cationic V, Nb and Ta clusters,…
We apply the time-dependent local density approximation (TDLDA) to calculate dipole excitations in small carbon clusters. A strong low-frequency mode is found which agrees well with observation for clusters C_n with n in the range 7-15. The…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…
Absorption imaging is a commonly adopted method to acquire, with high temporal resolution, spatial information on a partially transparent object. It relies on the interference between a probe beam and the coherent response of the object. In…
Boron carbide thin films of different thicknesses deposited by ion beam sputtering were studied. The deposited films were characterized by grazing incidence hard x-ray reflectivity (GIXR), resonant soft x-ray reflectivity (RSXR), x-ray…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we…
The effect of thermal shape fluctuations on the recurrent fluorescence of boron cluster cations, B$_N^+$ ($N=9-14$), has been investigated numerically, with a special emphasis on B$_{13}^+$. For this cluster, the electronic structures of…
We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si$_{20}$ crystal phase as a case study. We…
We analyze optical soliton propagation in the presence of weak absorption lines with much narrower linewidths as compared to the soliton spectrum width using the novel perturbation analysis technique based on an integral representation in…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
For the energy absorption of atomic clusters as a function of the laser pulse duration we find a similar behavior as it has been observed for metallic clusters [K\"oller et al., Phys. Rev. Lett. {\bf 82}, 3783 (1999)]. In both situations…
It is commonly believed that electromagnetic spectra of atoms and molecules can be fully described by interactions of electric and magnetic multipoles. However, it has recently become clear that interactions between light and matter also…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
We study structural transitions in a system of interacting particles arranged as a crystalline bilayer, as a function of the density $\rho$ and the distance $d$ between the layers. As $d$ is decreased a sequence of transitions involving…