Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

2008 ◽  
Vol 113 (2) ◽  
pp. 672-676 ◽  
Author(s):  
Mazharul M. Islam ◽  
Thomas Bredow
Keyword(s):  
Density Functional Theory ◽  
Ionic Conductivity ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Stability

Density functional theory study of transition metals doped B80 fullerene

2014 ◽  
Vol 13 (06) ◽  
pp. 1450050 ◽  
Author(s):  
Jianguang Wang ◽  
Li Ma ◽  
Yanhua Liang ◽  
Meiling Gao ◽  
Guanghou Wang
Keyword(s):  
Density Functional Theory ◽  
Outer Surface ◽  
Density Functional ◽  
Formation Energy ◽  
Magnetic Moments ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Stability

Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B 80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface ( TM = Sc ), to the inner surface ( TM = Ti and V ) and the center ( TM = Cr , Mn , Fe and Zn ), then to the outer surface ( TM = Co , Ni , Cu , Pd , and Pt ) again with the TM atom varying from Sc to Pt . From the formation energy calculations, we find that doping TM atom can further improve the stability of B 80 fullerene. The magnetic moments of doped V , Cr , Mn , Fe , Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM @ B 80 are usually smaller than that of the pure B 80. Endohedrally doped B 80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn 2- and Fe 2@ B 80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.

On the Stability of Dititanate Nanotubes: A Density Functional Theory Study

2010 ◽  
Vol 114 (49) ◽  
pp. 21219-21225 ◽  
Author(s):  
Anna M. Ferrari ◽  
M. Lessio ◽  
D. Szieberth ◽  
L. Maschio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Stability

Density Functional Theory Study of the Stability and Vibrational Spectra of the β-Carotene Isomers

2009 ◽  
Vol 113 (36) ◽  
pp. 9899-9907 ◽  
Author(s):  
J. P. Cerón-Carrasco ◽  
A. Bastida ◽  
J. Zúñiga ◽  
A. Requena ◽  
B. Miguel
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Stability ◽  
Β Carotene

DENSITY FUNCTIONAL THEORY STUDY OF Na ON Al(111) AND O ON Ru(0001)

1996 ◽  
Vol 03 (04) ◽  
pp. 1567-1577 ◽  
Author(s):  
C. STAMPFL
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dissociative Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gradient Corrections ◽  
Saturation Coverage ◽  
The Stability ◽  
Adsorption Systems

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established and, based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces — admittedly, however, the database for reactions at surfaces is still somewhat small. In this paper the power of density functional theory calculations is demonstrated through investigations for two different adsorption systems, namely one with a strongly electropositive adsorbate [Na on Al(111)] and one with a strongly electronegative adsorbate [O on Ru(0001)]. In each case, new hitherto unexpected adsorbate phases have been predicted by the theory: for Na on Al(111) the stability of a “four-layer” surface alloy was identified while for O on Ru(0001) it was predicted that the formation of a (1×1)-O adlayer should be possible which implies that the apparent saturation coverage of Θo=1/2 is due to kinetic hindering.

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