Mosaic Texture and Double c-Axis Periodicity of β-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations

2014 ◽  
Vol 5 (22) ◽  
pp. 3981-3985 ◽  
Author(s):  
Ye-Fei Li ◽  
Annabella Selloni
Keyword(s):  
Genetic Algorithm ◽  
First Principles

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

scholarly journals First-Principles Molecular Structure Search with a Genetic Algorithm

2015 ◽  
Vol 55 (11) ◽  
pp. 2338-2348 ◽  
Author(s):  
Adriana Supady ◽  
Volker Blum ◽  
Carsten Baldauf
Keyword(s):  
Molecular Structure ◽  
Genetic Algorithm ◽  
First Principles ◽  
Structure Search

scholarly journals Geometrical and electronic structures of small Co–Mo nanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (9) ◽  
pp. 4933-4940 ◽  
Author(s):  
Xuefang Xie ◽  
Jun Sun ◽  
Biaobing Cao ◽  
Haiming Duan
Keyword(s):  
Genetic Algorithm ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Method

The geometries, energetics and electronic structures of Co13, Mo13, Co12Mo and Mo12Co clusters are systematically investigated by using the first principles method combined with a genetic algorithm.

scholarly journals Novel superconducting structures of BH2 under high pressure

2019 ◽  
Vol 21 (10) ◽  
pp. 5466-5473 ◽  
Author(s):  
Wen-Hua Yang ◽  
Wen-Cai Lu ◽  
Shan-Dong Li ◽  
Xu-Yan Xue ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
High Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Algorithm Method

The high-pressure crystal structures and superconductivity of BH2 were studied using the genetic algorithm method combined with first-principles density functional theory calculations.

Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

scholarly journals First-Principles Studies on the Structural and Electronic Properties of As Clusters

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1596 ◽  
Author(s):  
Jialin Yan ◽  
Jingjing Xia ◽  
Qinfang Zhang ◽  
Binwen Zhang ◽  
Baolin Wang
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Size Dependent ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

scholarly journals GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands

Nanoscale ◽  
2019 ◽  
Vol 11 (18) ◽  
pp. 9042-9052 ◽  
Author(s):  
Marc Jäger ◽  
Rolf Schäfer ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Gas Phase ◽  
Molecular Species ◽  
First Principles ◽  
Global Optimisation ◽  
Supported Clusters

We present a versatile parallelised genetic algorithm, which is able to perform global optimisation from first principles for pure and mixed free clusters in the gas phase, supported on surfaces or in the presence of one or several atomic or molecular species (ligands or adsorbates).

Genetic-algorithm prediction of the magic-number structure of(C60)Nclusters with a first-principles interaction potential

1999 ◽  
Vol 59 (23) ◽  
pp. 14903-14906 ◽  
Author(s):  
You-Hua Luo ◽  
Jijun Zhao ◽  
Shutian Qiu ◽  
Guanghou Wang
Keyword(s):  
Genetic Algorithm ◽  
Interaction Potential ◽  
First Principles ◽  
Magic Number
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