Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

Faraday Discussions ◽

10.1039/c7fd00217c ◽

2018 ◽

Vol 208 ◽

pp. 87-104 ◽

Cited By ~ 4

Author(s):

Abdelaziz Cadi-Essadek ◽

Alberto Roldan ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

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Nanostructures of C60—Metal—Graphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp5078888 ◽

2014 ◽

Vol 118 (36) ◽

pp. 21057-21065 ◽

Cited By ~ 9

Author(s):

Hung M. Le ◽

Hajime Hirao ◽

Yoshiyuki Kawazoe ◽

Duc Nguyen-Manh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized

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Relativistic extension of the spin-polarized local-density-functional theory: Study of the electronic and magnetic properties of the rare-earth ions

Physical Review A ◽

10.1103/physreva.31.2842 ◽

1985 ◽

Vol 31 (5) ◽

pp. 2842-2850 ◽

Cited By ~ 53

Author(s):

P. Cortona ◽

S. Doniach ◽

C. Sommers

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Rare Earth Ions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Local Density Functional Theory ◽

Relativistic Extension ◽

Local Density Functional

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A density functional theory study of oxygen reduction reaction on Me–N4 (Me = Fe, Co, or Ni) clusters between graphitic pores

Journal of Materials Chemistry A ◽

10.1039/c3ta12142a ◽

2013 ◽

Vol 1 (36) ◽

pp. 10790 ◽

Cited By ~ 167

Author(s):

Shyam Kattel ◽

Guofeng Wang

Keyword(s):

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ni Clusters

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Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

The Journal of Physical Chemistry A ◽

10.1021/jp102607d ◽

2010 ◽

Vol 114 (21) ◽

pp. 6342-6349 ◽

Cited By ~ 12

Author(s):

Xin-Tian Feng ◽

Jian-Guo Yu ◽

Ruo-Zhuang Liu ◽

Ming Lei ◽

Wei-Hai Fang ◽

...

Keyword(s):

Density Functional Theory ◽

Metal Binding ◽

Density Functional ◽

Binding Specificity ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

The Journal of Organic Chemistry ◽

10.1021/jo0613885 ◽

2007 ◽

Vol 72 (2) ◽

pp. 348-356 ◽

Cited By ~ 25

Author(s):

B. Pintér ◽

F. De Proft ◽

V. Van Speybroeck ◽

K. Hemelsoet ◽

M. Waroquier ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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Density functional theory study on the structures, electronic and magnetic properties of the MFe3n−1O4n(n = 1–3) (M=Mn, Co and Ni) clusters

Materials Research Express ◽

10.1088/2053-1591/aabb22 ◽

2018 ◽

Vol 5 (4) ◽

pp. 046105 ◽

Cited By ~ 2

Author(s):

Zhi Li ◽

Zhen Zhao ◽

Qi Wang ◽

Xi-tao Yin

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Ni Clusters

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Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2010.05.009 ◽

2010 ◽

Vol 42 (9) ◽

pp. 2314-2318 ◽

Cited By ~ 7

Author(s):

Ahmad Reza Oliaey ◽

Asadollah Boshra ◽

Mahyar Khavary

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonding Analysis ◽

Spin Polarized

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Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes

The Journal of Physical Chemistry A ◽

10.1021/jp050773f ◽

2005 ◽

Vol 109 (28) ◽

pp. 6335-6343 ◽

Cited By ~ 33

Author(s):

F. De Proft ◽

S. Fias ◽

C. Van Alsenoy ◽

Paul Geerlings

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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Density Functional Theory Study of Ni Clusters Supported on the ZrO2 (111) Surface

Fuel Cells ◽

10.1002/fuce.201600044 ◽

2016 ◽

Vol 17 (2) ◽

pp. 125-131 ◽

Cited By ~ 11

Author(s):

A. Cadi-Essadek ◽

A. Roldan ◽

N. H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ni Clusters

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Density functional theory study of uni- and bi-metallic small Pt and Ni clusters for fuel conversion applications

Journal of Physics Conference Series ◽

10.1088/1742-6596/1039/1/012029 ◽

2018 ◽

Vol 1039 ◽

pp. 012029

Author(s):

Alexandra B. Santos-Putungan ◽

Darwin Barayang Putungan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Fuel Conversion ◽

Functional Theory ◽

Ni Clusters

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