In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory molecular dynamic simulation. The atom was bonded strongly with benzene ring PCP222 via Dewar interaction. Subsequently, calculation diffusion energy barrier revealed a significantly high 5.97 eV preventing clustering o...

Recently synthesized industrially significant perovskites Cs3Cu2X5 (X=Cl,Br,I) are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is strong correlation between optimized structure parameters existing experimen...

A model of one type of deficient hydroxyapatite (D-HA) was constructed, and the interaction mechanism between polylactide acid (PLA) and the (001) surface of D-HA was also investigated for the first time employing density functional theory (DFT) in the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation (GGA). First, a mathematical model of D-HA was abstracted from experimenta...

Magnetic, elastic, thermodynamic, and vibrational properties of the most iron-rich sulfide, Fe3S, known to date have been studied with synchrotron Mfssbauer spectroscopy (SMS) and nuclear resonant inelastic X-ray scattering (NRIXS) up to 57 GPa at room temperature. The magnetic hyperfine fields derived from the time spectra of the synchrotron Mfssbauer spectroscopy show that the low-pressure ma...

A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies induced by a given localized operator, the operator on which the transitions are projected. It is shown that the transition contributing to the PDoT at each energy...

Abstract Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond π–π stacking interactions form nanotubular structures defined inner pores. Such of rigid macrocycles is leading novel applications that enable the researchers explored mass transport in sub-nanometer scale. Herein...

In the present study, structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, thermodynamic properties of novel boron-rich compounds B6X (X = S, Se) have been explored using density functional theory. The estimated lattice parameters were consistent wit...

Intermetallic compounds (IMCs) have shown excellent catalytic performance toward the selective hydrogenation of acetylene, but the theoretical understanding on this reaction over Ni-based IMCs is rather limited. In this work, the adsorptions of the C2 species, Bader charge, projected density of states (PDOS) and the reaction pathways were calculated by the density functional theory (DFT) method...

The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...