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

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 On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model

2003 ◽  
Vol 119 (18) ◽  
pp. 9538-9548 ◽  
Author(s):  
Regla Ayala ◽  
José M. Martı́nez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Water Interaction ◽  
Study Development

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.

An accurate H2–H2 interaction potential from first principles

2000 ◽  
Vol 112 (10) ◽  
pp. 4465-4473 ◽  
Author(s):  
Phong Diep ◽  
J. Karl Johnson
Keyword(s):  
Interaction Potential ◽  
First Principles
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