Thermodynamic Properties of Ga₂₇Si₃ Cluster Using Density Functional Molecular Dynamics

Abstract

Density functional molecular dynamical calculations have been carried out to explore the effect of silicon impurities on thermodynamic properties of Ga(30). We have obtained 500 distinct low energy equilibrium geometries of Ga(27)Si(3) in order to obtain reliable ground state geometry. The specific heat has been calculated using multiple histogram techniques and compared with that of Ga(30). We demonstrate that silicon impurities have a dramatic effect on the thermodynamic properties of the host cluster. In contrast to Ga(30), the specific heat of Ga(27)Si(3) shows a clear melting peak at ≈500 K, changing the character of Ga(30) from a nonmelter to a melter.

Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study

“…The electronic properties were computed with the Coulomb-attenuated method (CAM), a hybrid functional that implements long-range correction of B3LYP for calculation of excitation energies. The CAM-B3LYP method was chosen to study the excited state because of the well-established accuracy of this method for a variety of classes of organic compounds [ 39 – 42 ]. The solvent effect was studied through the polarization continuum model.…”

A DFT study of SenTenclusters

“…Here R Ii is the i th coordinate of ion I relative to the centre of mass [54,55]. Eigenvalues Eigenvalues Q differ from Se − T e conventional system due to the fact that the experimentally acquired conventional amorphous system is not a true binary system [37].…”

A study on the aromaticity and magnetic properties of N-confused porphyrins

“…Aromaticity is one of the most important general concepts in physical organic chemistry and has been widely used for interpreting the stability of a molecule [ 14 – 16 ]. Aromaticity is predicted on the basis of the energetic, structural, magnetic and electronic properties of a given system [ 17 – 22 ].…”

“…Aromaticity is predicted on the basis of the energetic, structural, magnetic and electronic properties of a given system [ 17 – 22 ]. Of these approaches, the topological resonance energy (TRE) method is one of the most reliable energetic determinants of aromaticity and has been used to solve many different problems relating to aromaticity [ 14 – 16 ]. Many indices of local aromaticity have been proposed for characterizing individual rings in polycyclic compounds [ 23 , 24 ].…”

“…Many indices of local aromaticity have been proposed for characterizing individual rings in polycyclic compounds [ 23 , 24 ]. Bond resonance energy (BRE) and circuit resonance energy (CRE) indices are the simplest way to estimate the relative local aromaticities in polycyclic compounds such as porphyrins [ 16 , 25 – 30 ].…”