scholarly journals Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5710
Author(s):  
Cesar Castillo-Quevedo ◽  
Carlos Emiliano Buelna-Garcia ◽  
Edgar Paredes-Sotelo ◽  
Eduardo Robles-Chaparro ◽  
Edgar Zamora-Gonzalez ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional ◽  
Room Temperature ◽  
Global Minimum ◽  
Energy Surface ◽  
Energy Structure ◽  
Density Functionals ◽  
Free Energy Surface ◽  
Functional Theory ◽  
Effects Of Temperature

In this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature.

scholarly journals A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

2016 ◽  
Vol 18 (32) ◽  
pp. 22122-22128 ◽  
Author(s):  
Fernando Buendía ◽  
Jorge A. Vargas ◽  
Marcela R. Beltrán ◽  
Jack B. A. Davis ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Versus ◽  
Combined Use

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

A Comparative Computational Study of Li, Na, and Mg Insertion in α-Sn

2014 ◽  
Vol 1678 ◽  
Author(s):  
Fleur Legrain ◽  
Oleksandr I. Malyi ◽  
Sergei Manzhos
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Computational Study ◽  
State Of Charge ◽  
Final States ◽  
Final State ◽  
Functional Theory ◽  
Effects Of Temperature ◽  
Metal Insertion ◽  
And Diffusion

ABSTRACTWe present a comparative density functional theory study of Li, Na, and Mg storage energetics and diffusion in α-Sn, including the effects of temperature (vibrations). We study several concentrations corresponding to initial stages of insertion (number densities x= 1/64, 1/32, 1/16, and 1/8) as well as the final state of charge (Li17Sn4, Na15Sn4, and Mg2Sn). While final states of charge correspond to positive anode voltages for all three types of metal, insertion energetics is favorable for insertion for Li at all concentrations studied, for Na up to the concentration of x = 3/64, and Mg insertion is thermodynamically disfavored at all x. Diffusion barriers at dilute concentrations are computed to be 0.23, 0.51, and 0.44 eV for Li, Na, and Mg, respectively. Vibrations have a noticeable and temperature-, concentration-, and dopant-type dependent effect on voltages, of the order of 0.1 eV at room temperature.

scholarly journals An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

2021 ◽  
Vol 10 (2) ◽  
pp. 64-70
Author(s):  
Thao Nguyen Minh ◽  
Tram Nguyen Thi Ngoc ◽  
Huong Nguyen Thi Lan ◽  
Thanh Bui Tho
Keyword(s):  
Genetic Algorithm ◽  
Density Functional ◽  
Local Minimum ◽  
Global Minimum ◽  
Structural Parameters ◽  
Co Adsorption ◽  
Relative Energy ◽  
Adsorption Method ◽  
Functional Theory ◽  
Boron Cluster

The structures of Sc2B8 were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.

A Density Functional Theory Investigation of the Bimetallic Clusters Nb2Rh and NbRh2 and the Complexes They Form with CO

2011 ◽  
Vol 64 (12) ◽  
pp. 1554 ◽  
Author(s):  
Alexander S. Gentleman ◽  
Matthew A. Addicoat ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Global Minimum ◽  
Isosceles Triangle ◽  
Bimetallic Clusters ◽  
Energy Structure ◽  
Energy Minimum ◽  
Functional Theory ◽  
Scalene Triangle

The interaction of CO with the bimetallic clusters Nb2Rh and NbRh2 has been theoretically investigated using density functional theory. The lowest energy structure of Nb2Rh is found to be a doublet Cs scalene triangle and the global minimum of Nb2Rh–CO is a dissociative structure with C1 symmetry. The lowest energy minimum of NbRh2 is found to be a doublet C2v isosceles triangle and the global minimum of NbRh2–CO is a dissociative structure with Cs symmetry. In comparison with our previous work on Rh3 + CO (J. Comp. Chem., 2008, 29, 1497), these results show that substitution of a single Rh atom with Nb is sufficient to dissociate CO.

Global minima and structural properties of Au-Fe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory

2021 ◽  
pp. 138675
Author(s):  
Manal Abed Mohammed ◽  
Heider A. Abdulhussein ◽  
Muhsen Abood Muhsen Al-ibadi ◽  
Rajesh Kumar Raju ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Global Minima ◽  
Functional Theory

scholarly journals A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Binding Energies ◽  
High Symmetry ◽  
Density Functionals ◽  
Functional Theory ◽  
Ligand Effects ◽  
Ferromagnetic Alloys ◽  
Depth Study

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

Sign in / Sign up

Export Citation Format

Share Document