PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation

Christopher J. Heard; Sven Heiles; Stefan Vajda; Roy L. Johnston

doi:10.1039/c4nr03363a

PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation

Nanoscale ◽

10.1039/c4nr03363a ◽

2014 ◽

Vol 6 (20) ◽

pp. 11777-11788 ◽

Cited By ~ 27

Author(s):

Christopher J. Heard ◽

Sven Heiles ◽

Stefan Vajda ◽

Roy L. Johnston

Keyword(s):

Genetic Algorithm ◽

Noble Metal ◽

Density Functional ◽

Global Optimisation ◽

Bimetallic Clusters ◽

Functional Surface ◽

Mgo Substrate

Global optimisation of catalytically relevant noble metal mono and bimetallic clusters is performed directly on an MgO substrate with DFT. Charge is distributed locally upon the cluster, providing a means to atomically control binding and reaction sites, as found for CO molecules on Pd/Ag/Pt.

Download Full-text

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Density Functional Theory ◽

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Download Full-text

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

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138675 ◽

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

Download Full-text

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Physical Review B ◽

10.1103/physrevb.86.241404 ◽

2012 ◽

Vol 86 (24) ◽

Cited By ~ 35

Author(s):

Jun Yan ◽

Karsten W. Jacobsen ◽

Kristian S. Thygesen

Keyword(s):

Density Functional Theory ◽

Surface Plasmons ◽

Noble Metal ◽

Metal Surfaces ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Download Full-text

Effect of Adsorption Site, Size, and Composition of Pt/Au Bimetallic Clusters on the CO Frequency: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp065286u ◽

2006 ◽

Vol 110 (51) ◽

pp. 14036-14042 ◽

Cited By ~ 37

Author(s):

Mark M. Sadek ◽

Lichang Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Site ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Genetic Algorithm Assisted HIDMS-PSO: A New Hybrid Algorithm for Global Optimisation

2021 IEEE Congress on Evolutionary Computation (CEC) ◽

10.1109/cec45853.2021.9504852 ◽

2021 ◽

Author(s):

Fevzi Tugrul Varna ◽

Phil Husbands

Keyword(s):

Genetic Algorithm ◽

Hybrid Algorithm ◽

Global Optimisation

Download Full-text

Finding and characterization of an energetically favorable cubic Ce0.75Zr0.25O2 solid solution using genetic algorithm and density functional theory

Computational Materials Science ◽

10.1016/j.commatsci.2017.06.036 ◽

2017 ◽

Vol 138 ◽

pp. 219-224 ◽

Cited By ~ 1

Author(s):

Jason Kim ◽

Dae-Hee Kim ◽

Ji-Su Kim ◽

Yeong-Cheol Kim

Keyword(s):

Genetic Algorithm ◽

Solid Solution ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory

Download Full-text

Structural, optical, electronic, and magnetic properties of Ag-Cu bimetallic clusters: a density functional theory study

Journal of Nanoparticle Research ◽

10.1007/s11051-018-4292-5 ◽

2018 ◽

Vol 20 (7) ◽

Cited By ~ 3

Author(s):

Li Wei-yin ◽

Zhang Sha ◽

Hai Lian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Bimetallic Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties

Download Full-text

A theoretical investigation of 38-atom CuPd clusters: the effect of potential parameterisation on structure and segregation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00810b ◽

2021 ◽

Author(s):

Caitlin Amelia Casey-Stevens ◽

Mingrui Yang ◽

Geoffrey Robert Weal ◽

Sam M McIntyre ◽

Brianna K. Nally ◽

...

Keyword(s):

Genetic Algorithm ◽

Theoretical Investigation ◽

Bimetallic Clusters ◽

Practical Applications

Understanding the structure of bimetallic clusters is increasingly important due to their emerging practical applications. Herein we investigate the structure of 38 atom CuPd clusters using a genetic algorithm with...

Download Full-text

A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials

Computational Materials Science ◽

10.1016/j.commatsci.2008.03.046 ◽

2009 ◽

Vol 45 (1) ◽

pp. 111-117 ◽

Cited By ~ 22

Author(s):

Chris E. Mohn ◽

Walter Kob

Keyword(s):

Genetic Algorithm ◽

Global Optimisation ◽

Disordered Materials

Download Full-text

DNA-stabilized Ag–Au bimetallic clusters: the effects of alloying and embedding on optical properties

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04352f ◽

2016 ◽

Vol 18 (32) ◽

pp. 22311-22322 ◽

Cited By ~ 4

Author(s):

Dennis Palagin ◽

Jonathan P. K. Doye

Keyword(s):

Optical Properties ◽

Density Functional ◽

Geometry Optimization ◽

Structural Evolution ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Bimetallic Clusters ◽

Functional Theory ◽

Global Geometry ◽

Dependent Density

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of AgnAun (n = 2–6) nanoalloys both as individual clusters and as clusters stabilized with the fragments of DNA of different size.

Download Full-text