Influence of a ZrO2 Support and Its Surface Structures on the Stability and Nucleation of Ptn (n = 1–5) Clusters: A Density Functional Theory Study

2017 ◽  
Vol 121 (9) ◽  
pp. 2132-2141 ◽  
Author(s):  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Structures ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Stability

Surface structures of Fe3O4 (111), (110), and (001): A density functional theory study

2010 ◽  
Vol 38 (1) ◽  
pp. 121-128 ◽  
Author(s):  
Tao YANG ◽  
Xiao-dong WEN ◽  
Jun REN ◽  
Yong-wang LI ◽  
Jian-guo WANG ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Structures ◽  
Density Functional Theory Study ◽  
Functional Theory

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
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