Density functional study of platinum polyyne monomer, oligomer, and polymer: Ground state geometrical and electronic structures

2013 ◽  
Vol 113 (11) ◽  
pp. 1650-1659 ◽  
Author(s):  
Shahram Motaghiani ◽  
Kavoos Mirabbaszadeh
Keyword(s):  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

A density functional study of Rh13

2013 ◽  
Vol 91 (7) ◽  
pp. 591-597 ◽  
Author(s):  
Patrizia Calaminici ◽  
José M. Vásquez-Pérez ◽  
Diego A. Espíndola Velasco
Keyword(s):  
Molecular Dynamics ◽  
Ground State ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Functional Study ◽  
Ground State Structure ◽  
State Structure ◽  
Generalized Gradient ◽  
Density Functional Study

A density functional study was performed for the Rh13 cluster using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. The calculations employed both the local density approximation (LDA) as well as the generalized gradient approximation (GGA) in combination with a quasi-relativistic effective core potential (QECP). Initial structures for the geometry optimization were taken along Born–Oppenheimer molecular dynamics (BOMD) trajectories. The BOMD trajectories were performed at different temperatures and considered different potential energy surfaces (PES). As a result, several hundred isomers of the Rh13 cluster in different spin multiplicities were optimized with the aim to determine the lowest energy structures. All geometry optimizations were performed without any symmetry restriction. A vibrational analysis was performed to characterize these isomers. Structural parameters, relative stability energy, harmonic frequencies, binding energy, and most relevant Kohn–Sham (KS) molecular orbitals are reported. The obtained results are compared with available data from the literature. This study predicts a low symmetry biplanarlike structure as the ground-state structure of Rh13 with 11 unpaired electrons. This isomer was first noticed by inspection of first-principle Born–Oppenheimer molecular dynamics (BOMD) simulations between 300 and 600 K. This represents the most extensive theoretical study on the ground-state structure of the Rh13 cluster and underlines the importance of BOMD simulations to fully explore the PES landscapes of complicated systems.

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