Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

2000 ◽  
Vol 254 (2-3) ◽  
pp. 203-213 ◽  
Author(s):  
B Balta ◽  
F.A Gianturco
Keyword(s):  
Ab Initio ◽  
Structural Properties ◽  
Interaction Potential ◽  
Quantum Effects ◽  
Helium Clusters

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

Quantum effects in the structural properties of supercriticalHe4

1994 ◽  
Vol 50 (21) ◽  
pp. 15890-15895 ◽  
Author(s):  
M. Nardone ◽  
M. C. Bellissent-Funel ◽  
A. Filabozzi ◽  
F. P. Ricci ◽  
M. A. Ricci
Keyword(s):  
Structural Properties ◽  
Quantum Effects

Ab initio study of structural properties of MgxCd1−xX(X = S, Se, Te) alloys

2021 ◽  
Author(s):  
Agnibha Das Majumdar ◽  
Gurjeet Kaur ◽  
Gopal Rizal ◽  
Neha Munjal ◽  
Uma Kamboj
Keyword(s):  
Ab Initio ◽  
Structural Properties ◽  
Ab Initio Study

Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential

2014 ◽  
Vol 118 (4) ◽  
pp. 1064-1070 ◽  
Author(s):  
Serpil Cikit ◽  
Zehra Akdeniz ◽  
Paul A. Madden
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Interaction Potential

Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study

2011 ◽  
Vol 1290 ◽  
Author(s):  
Dodi Heryadi ◽  
Udo Schwingenschlögl
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Nitride Layer ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Iron Nitrides ◽  
Iron Nitride ◽  
Magnetic Storage ◽  
Reconstructed Surface

ABSTRACTDue to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

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