B3LYP density functional calculations on the ground-state structure, elastic properties, and compression mechanism ofα−ZrW2O8

2007 ◽  
Vol 75 (18) ◽  
Author(s):  
C. A. Figueirêdo ◽  
C. A. Perottoni
Keyword(s):  
Elastic Properties ◽  
Ground State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Ground State Structure ◽  
State Structure ◽  
Compression Mechanism

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.

The Structure and Stability of C20 Dimer

2015 ◽  
Vol 1096 ◽  
pp. 228-231
Author(s):  
Ting Ting Dai ◽  
Pei Ying Huo ◽  
Ji Cai Yu ◽  
Huan Liu ◽  
Yan Xia Song ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Ground State Structure ◽  
State Structure ◽  
Carbon Cage ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Stability

The possible geometrical and electronic structures of C20dimer are optimized by using the density functional theory at B3LYP/LANL2DZ level, stable structure of C20dimer are obtained. The stability of the ground state structure have been studied. The results showed that: there was a slight expansion in carbon cage of C20 dimer ; its chemical stability and thermal stability have been improved.

Structure and Stability of Osn (n=2-10) Clusters

2014 ◽  
Vol 1081 ◽  
pp. 84-87
Author(s):  
Xiu Rong Zhang ◽  
Fu Xing Zhang
Keyword(s):  
Density Functional Theory ◽  
Geometric Structure ◽  
Ground State ◽  
Relative Stability ◽  
Density Functional ◽  
Ground State Structure ◽  
State Structure ◽  
Functional Theory ◽  
Oscillation Effect ◽  
Ground State Structures

Geometric structure of Osn(n=2-10) clusters are optimized by using Density functional theory (DFT) in DMOL3 package. For the ground-state structure, relative stability are analyzed. The results show that: the ground-state structures of the cluster are plane structure when n=2-4, but the ground-state structures are stereostructure when n≥5. There exhibits the odd-even oscillation effect in stability and Os8cluster has the highest stability.

Electronic Absorption and Ground State Structure of Carotenoid Molecules

2013 ◽  
Vol 117 (38) ◽  
pp. 11015-11021 ◽  
Author(s):  
Maria M. Mendes-Pinto ◽  
Elodie Sansiaume ◽  
Hideki Hashimoto ◽  
Andrew A. Pascal ◽  
Andrew Gall ◽  
...  
Keyword(s):  
Electronic Absorption ◽  
Ground State ◽  
Ground State Structure ◽  
State Structure

scholarly journals FIELD DECOMPOSITION AND THE GROUND STATE STRUCTURE OF SU(2) YANG–MILLS THEORY

2002 ◽  
Vol 17 (25) ◽  
pp. 3681-3688 ◽  
Author(s):  
LISA FREYHULT
Keyword(s):  
Effective Potential ◽  
Ground State ◽  
Scalar Fields ◽  
Background Field ◽  
Field Method ◽  
Gauge Fields ◽  
Ground State Structure ◽  
State Structure ◽  
Yang Mills ◽  
Background Field Method

We compute the effective potential of SU(2) Yang–Mills theory using the background field method and the Faddeev–Niemi decomposition of the gauge fields. In particular, we find that the potential will depend on the values of two scalar fields in the decomposition and that its structure will give rise to a symmetry breaking.

Theoretical Study on the Ground State Structure of Uranofullerene U@C82

2012 ◽  
Vol 116 (47) ◽  
pp. 11651-11655 ◽  
Author(s):  
Xin Liu ◽  
Lin Li ◽  
Bo Liu ◽  
Dongqi Wang ◽  
Yuliang Zhao ◽  
...  
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Ground State Structure ◽  
State Structure
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