arXiv subjects

G. Bilalbegovic

Publications and source records attributed to G. Bilalbegovic.

At least 19 recordsLinked to original sources

arXiv2018

Tetrahedral hydrocarbon nanoparticles in space: X-ray spectra

It has been proposed, or confirmed, that diamond nanoparticles exist in various environments in space: close to active galactic nuclei, in the vicinity of supernovae and pulsars, in the interior of several planets in the Solar system, in carbon planets and other exoplanets, carbon-rich stars, meteorites, in X-ray active Herbig Ae/Be stars, and in the interstellar medium. Using density functional theory methods we calculate the carbon K-edge X-ray absorption spectrum of two large tetrahedral nanodiamonds: C26H32 and C51H52. We also study and test our methods on the astrophysical molecule CH4, the smallest C-H tetrahedral structure. A possible detection of nanodiamonds from X-ray spectra by future telescopes, such as the project Arcus, is proposed. Simulated spectra of the diffuse interstellar medium using Cyg X-2 as a source show that nanodiamonds studied in this work can be detected by Arcus, a high resolution X-ray spectrometer mission selected by NASA for a Phase A concept study.

astro-ph.SR↗

arXiv2016

Missing Fe: hydrogenated iron nanoparticles

Although it was found that the FeH lines exist in the spectra of some stars, none of the spectral features in the ISM have been assigned to this molecule. We suggest that iron atoms interact with hydrogen and produce Fe-H nanoparticles which sometimes contain many H atoms. We calculate infrared spectra of hydrogenated iron nanoparticles using density functional theory methods and find broad, overlapping bands. Desorption of H2 could induce spinning of these small Fe-H dust grains. Some of hydrogenated iron nanoparticles posses magnetic and electric moments and should interact with electromagnetic fields in the ISM. Fe_nH_m nanoparticles could contribute to the polarization of the ISM and the anomalous microwave emission. We discuss the conditions required to form FeH and Fe_nH_m in the ISM.

astro-ph.SR↗

arXiv2016

A note on cement in asteroids

Cement mineral tobermorite was formed in hydrothermal experiments on alternation of calcium-aluminum-rich inclusions (CAIs) in carbonaceous chondrite meteorites. Unidentified bands at 14 microns were measured for CAIs and the matrix of the Allende meteorite sample, as well as for Hektor and Agamemnon asteroids. The presence of cement nanoparticles may explain the feature at 14 microns.

astro-ph.SR↗

arXiv2014

Sulfur-bearing species in molecular clouds

We study several molecules that could help in the solution of the missing sulfur problem in dense clouds and circumstellar regions, as well as in the clarification of the sulfur chemistry in comets. These sulfur molecules are: the trimer (CH2S)3 and the tetramer (CH2S)4 of thioformaldehyde, pentathian S5CH2, hexathiepan S6CH2, thiirane C2H4S, trisulfane HSSSH, and thioacetone (CH3)2CS. Infrared spectra of these species are calculated using density functional theory methods. The majority of calculated bands belong to the mid-infrared, with some of them occurring in the near and far-infrared region. We suggest that some of unidentified spectral features measured by Infrared Space Observatory in several active galactic nuclei and starburst galaxies could be caused by 1,3,5-trithiane ((CH2S)3), 1,3,5,7-tetrathiocane ((CH2S)4), and thiirane (C2H4S). The objects whose unidentified infrared features we compare with calculated bands are: NGC 253, M82, NGC 1068, Circinus, Arp 220, 30 Doradus, Orion KL, and Sgr B2.

astro-ph.SR↗

arXiv2014

Do cement nanoparticles exist in space ?

The calcium-silicate-hydrate is used to model properties of cement on Earth. We study cementitious nanoparticles and propose these structures as components of cosmic dust grains. Quantum density functional theory methods are applied for the calculation of infrared spectra of Ca4Si4O14H4, Ca6Si3O13H2, and Ca12Si6O26H4 clusters. We find bands distributed over the near, mid and far-infrared region. A specific calcium-silicate-hydrate spectral feature at 14 microns, together with the bands at 10 and 18 microns which exist for other silicates as well, could be used for a detection of cosmic cement. We compare calculated bands with the 14 microns features in the spectra of HD 45677, HD 44179, and IRC+10420 which were observed by Infrared Space Observatory and classified as remaining. High abundance of oxygen atoms in cementitious nanoparticles could partially explain observed depletion of this element from the interstellar medium into dust grains.

astro-ph.SR↗

arXiv2012

NMR and NQR parameters of ethanol crystal

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical Van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

cond-mat.mtrl-sci↗

arXiv2011

Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine

We study hydrogenated cations of two polycyclic hydrocarbon molecules as models of hydrogenated organic species that form in the interstellar medium. Optical spectra of the hydrogenated naphthalene cation Hn-C10H8^+ for n=1,2, and 10, as well as of the astrobiologically interesting hydrogenated proflavine cation Hn-C13H11N3^+ for n=1 and 14, are calculated. The pseudopotential time dependent density functional theory is used. It is found that the fully hydrogenated proflavine cation H14-C13H11N3^+ shows a broad spectrum where positions of individual lines are almost lost. The positions of lines, their shapes, and intensities change in hydronaphthalene and hydroproflavine cations showing that hydrogen additions induce substantially different optical spectra in a comparison to base polycyclic hydrocarbon cations. One calculated line in the visible spectrum of H10-C10H8^+, and one in the visible spectrum of H-C13H11N3^+ are close to the measured diffuse interstellar bands. We also present positions of near-UV lines.

astro-ph.SR↗

arXiv2010

Optical spectrum of proflavine and its ions

Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C13H11N3, 3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The pseudopotential density functional and time-dependent density functional methods are used. We find a good agreement in spectral line positions calculated by two real-time propagation methods and the Lanczos chain method. Spectra of proflavine and its ions show characteristic UV lines which are good candidates for a detection of these molecules in interstellar space and various biological processes.

cond-mat.mtrl-sci↗

arXiv2008

Carbonyl sulphide under strong laser field: time-dependent density functional theory

The first 52 fs of a time evolution of the electron density in OCS after an interaction with an intense sub 10 fs laser pulse are studied using the time-dependent density functional theory. The nuclear motion in this linear trimer is simulated by the classical molecular dynamics method. Laser fields of intensity 10^{13} W/cm^2 and 10^{15} W/cm^2 are used. Details of the laser induced changes of the structure, as well as the ionization rate are sensitive to the applied field intensity and its polarization. It is found that under suitable conditions the OCS molecule bends soon after an interaction with a laser pulse. A deviation from the linear geometry of up to 23.6^\circ and charged ions of up to +3 are observed. The time evolution of electric dipole moments and the time-dependent electron localization function (ELF) are also studied.

cond-mat.mtrl-sci↗

arXiv2007

Density functional theory study of (OCS)2^-

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric (OCS)2^- isomer the charge is not equally divided between the two moieties, but it is distributed as OCS^{-0.6} OCS^{-0.4}. Low-lying excitation levels of three isomers are compared using the time-dependent density functional theory in the Casida approach.

cond-mat.mtrl-sci↗

arXiv2006

Electronic properties of silica nanowires

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of three-dimensional periodically repeated Si4O8 units was also optimized, but this structure was found to be of limited stability. The geometry, electronic structure, and Hirshfeld charges of these silicon oxide nanowires were computed. The results show that the Si-O chain is metallic, whereas the zigzag chain and the Si4O8 nanowire are insulators.

cond-mat.mtrl-sci↗

arXiv2004

Structural and electronic properties of MgO nanotube clusters

Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation. Optimized structures are slightly distorted stacks of polygons. These clusters are insulators and the band gap of 8.5 eV is constant over an investigated range of the diameters of stacked polygonal rings. Using the L"owdin population analysis a charge transfer towards the oxygen atoms is estimated as 1.4, which indicates that the mixed ionocovalent bonding exists in investigated MgO nanotubes.

cond-mat.mtrl-sci↗

arXiv2004

Assemblies of gold icosahedra

Low-dimensional free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated. It is found that icosahedra do not coalescence into large drops, but stable amorphous nanostructures are formed: nanowires for one-dimensional and nanofilms for two-dimensional assemblies. The high-temperature stability of these nanostructures is also investigated.

cond-mat.mtrl-sci↗

arXiv2002

Alkali-metal ion in rare gas clusters: global minima

Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms interact with the Lennard-Jones potential, whereas the interaction between a neutral atom and an ion impurity is given by the Mason-Schamp potential. Starting from eight rare gas atoms the alkali-metal ion is always inside a cluster.

cond-mat.mtrl-sci↗

arXiv2002

Gold nanotube: structure and melting

In the process of molecular dynamics simulation studies of gold nanowires an interesting structure is discovered. This is a finite double-wall nanowire with a large empty core similar to single-wall and double-wall carbon nanotubes. The structure of the 16-10 gold nanotube is studied at the room temperature. An investigation of the high-temperature stability has also been carried out. An unusual inward evaporation of atoms from cylindrical liquid walls is found at T>= 1200 K.

cond-mat.mtrl-sci↗

arXiv2001

Multi-shell gold nanowires under compression

Deformation properties of multi-wall gold nanowires under compressive loading are studied. Nanowires are simulated using a realistic many-body potential. Simulations start from cylindrical fcc(111) structures at T=0 K. After annealing cycles axial compression is applied on multi-shell nanowires for a number of radii and lengths at T=300 K. Several types of deformation are found, such as large buckling distortions and progressive crushing. Compressed nanowires are found to recover their initial lengths and radii even after severe structural deformations. However, in contrast to carbon nanotubes irreversible local atomic rearrangements occur even under small compressions.

cond-mat.mtrl-sci↗

arXiv2000

Surface melting of methane and methane film on magnesium oxide

Experiments on surface melting of several organic materials have shown contradictory results. We study the Van der Waals interactions between interfaces in surface melting of the bulk CH_4 and interfacial melting of the CH_4 film on the MgO substrate. This analysis is based on the theory of Dzyaloshinskii, Lifshitz, and Pitaevskii for dispersion forces in materials characterized by the frequency dependent dielectric functions. These functions for magnesium oxide and methane are obtained from optical data using an oscillator model of the dielectric response. The results show that a repulsive interaction between the solid-liquid and liquid-vapor interfaces exists for the bulk methane. We also found that the van der Waals forces between two solid-liquid interfaces are attractive for the CH_4 film on the MgO substrate. This implies that the van der Waals forces induce the presence of complete surface melting for the bulk methane and the absence of interfacial melting for CH_4 on the MgO substrate.

cond-mat.mtrl-sci↗

arXiv2000

Nanometer-scale capacitors

Molecular dynamics computer simulations which employ the embedded-atom potential show that nanowires of gold exist as multishelled structures. We simulate double-walled gold nanowires and calculate the capacitance of a finite nanometer-size cylindrical capacitor. For the sizes for which multishelled nanowires appear in simulations we find the capacitances below one attofarad.

cond-mat.mtrl-sci↗