Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters

2014 ◽  
Vol 118 (6) ◽  
pp. 1077-1083 ◽  
Author(s):  
R. Donoso ◽  
C. Cárdenas ◽  
P. Fuentealba
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Ab Initio ◽  
Metal Clusters ◽  
Ab Initio Molecular Dynamics ◽  
Alkali Metal Clusters

Ab Initio Molecular Dynamics of Dimerization and Clustering in Alkali Metal Vapors

2016 ◽  
Vol 120 (25) ◽  
pp. 4302-4306 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Oleg V. Prezhdo
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Metal Vapors

Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters

1989 ◽  
pp. 87-93
Author(s):  
W. Andreoni ◽  
P. Ballone ◽  
R. Car ◽  
M. Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Alkali Metal ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters : Na n Al (n=l−10)

1998 ◽  
pp. 202-208
Author(s):  
D. G. Kanhere ◽  
Ajeeta Dhavale ◽  
Vaishali Shah
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Clusters ◽  
Ab Initio Molecular Dynamics

Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations

1989 ◽  
Vol 8 (1) ◽  
pp. 73-78 ◽  
Author(s):  
P Ballone ◽  
W Andreoni ◽  
R Car ◽  
M Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Ab initio GWquasiparticle calculation of small alkali-metal clusters

2002 ◽  
Vol 65 (24) ◽  
Author(s):  
Soh Ishii ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe ◽  
Steven G. Louie
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Metal Clusters ◽  
Alkali Metal Clusters

Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior; An Example of Li9+

1998 ◽  
Vol 63 (9) ◽  
pp. 1431-1446
Author(s):  
Vlasta Bonačič-Koutecký ◽  
Detlef Reichardt ◽  
Jiří Pittner ◽  
Piercarlo Fantucci ◽  
Jaroslav Koutecký
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Equations Of Motion ◽  
Dynamical Behavior ◽  
Iterative Solution ◽  
Excess Energy ◽  
Ab Initio Molecular Dynamics ◽  
Reverse Direction ◽  
Alkali Metal Clusters

It will be shown that an ab initio molecular dynamics procedure based on gradient corrected density functionals for exchange and correlation and using a Gaussian atomic basis (AIMD-GDF) implemented for parallel processing represents a suitable tool for detailed and accurate investigation of structural and dynamical properties of small systems. Gradients of the Born-Oppenheimer ground state energy, obtained by iterative solution of the Kohn-Sham equations, are used to calculate the forces acting on atoms at each instantaneous configuration along trajectories generated by solving classical equations of motion. Dynamics of different isomers of the Li9+ cluster have been investigated as a function of excess energy. It is shown that different isomers, even those similar in energy, can exhibit different structural and dynamical behavior. The analysis of the simulations leads to the conclusion that structures with a central atom, in particular the centered antiprism of Li9+ exhibit concerted mobility of the peripheral atoms at relatively low excess energy. In contrast, compact tetrahedral type structures show much more rigid behavior at low excess energy. However, the former ones need larger excess of internal energy to undergo isomerizations to geometrically different structures than the latter ones. At the time scale of our simulations we found that for the intermediate excess energies it is "easier" to carry the cluster in the basin of the lowest energy isomer than in the reverse direction. It has been found that the liquid-like behavior in small Li clusters becomes apparent at relatively high temperature in spite of large mobility of their atoms.

scholarly journals Ab initio molecular dynamics studies of metal clusters

1997 ◽  
Vol 20 (6) ◽  
pp. 745-754 ◽  
Author(s):  
Vijay Kumar
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Clusters ◽  
Ab Initio Molecular Dynamics

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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