Clean and metal-doped bundles of boron-carbide nanotubes: A density functional study

Physical Review B ◽

10.1103/physrevb.76.035414 ◽

2007 ◽

Vol 76 (3) ◽

Author(s):

O. Ponomarenko ◽

M. W. Radny ◽

P. V. Smith

Keyword(s):

Boron Carbide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Small-radius clean and metal-doped boron carbide nanotubes: A density functional study

Physical Review B ◽

10.1103/physrevb.74.125421 ◽

2006 ◽

Vol 74 (12) ◽

Author(s):

Olena Ponomarenko ◽

M. W. Radny ◽

P. V. Smith

Keyword(s):

Boron Carbide ◽

Density Functional ◽

Small Radius ◽

Functional Study ◽

Density Functional Study ◽

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Density Functional Study of Hydrogen Adsorption on Alkali Metal Doped Carbon Nanotube

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2014.3498 ◽

2014 ◽

Vol 11 (5) ◽

pp. 1317-1322 ◽

Author(s):

S. Zeynali ◽

S. Ketabi ◽

H. R. Aghabozorg

Keyword(s):

Carbon Nanotube ◽

Alkali Metal ◽

Density Functional ◽

Hydrogen Adsorption ◽

Functional Study ◽

Density Functional Study ◽

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Alkali metal doped nickel oxide clusters: A density functional study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.027 ◽

2014 ◽

Vol 1035 ◽

pp. 19-27 ◽

Author(s):

Sandip Kumavat ◽

Mrinalini Deshpande

Keyword(s):

Alkali Metal ◽

Nickel Oxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density Functional Study on the Structural, Electronic, and Magnetic Properties of 3d Transition-Metal-Doped Au5 Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp503391p ◽

2014 ◽

Vol 118 (22) ◽

pp. 4005-4012 ◽

Author(s):

Zheng Ben-Xia ◽

Die Dong ◽

Wang Ling ◽

Yang Ji-Xian

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Electronic And Magnetic Properties ◽

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Density Functional Theory and Time-Dependent Density-Functional Study of Positively Charged Alkali Metal Doped Stone Whale Defective Graphene Complexes

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.16811 ◽

2015 ◽

Vol 27 (1) ◽

pp. 129-133

Author(s):

Bin Huang ◽

Cui Zhen Li ◽

Guo Ping Zhu

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study ◽

Metal Doped ◽

Positively Charged ◽

Dependent Density

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A first-principle density functional study of metal doped ZnO buckyball structure for electronic applications

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/1120/1/012014 ◽

2021 ◽

Vol 1120 (1) ◽

pp. 012014

Author(s):

S Sharma ◽

A K Shrivastav ◽

A Oudhia ◽

M L Verma

Keyword(s):

Density Functional ◽

Functional Study ◽

First Principle ◽

Density Functional Study ◽

Doped Zno ◽

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Electronic and magnetic properties of transition metal doped MgO sheet: A density-functional study

Computational Materials Science ◽

10.1016/j.commatsci.2014.01.052 ◽

2014 ◽

Vol 86 ◽

pp. 180-185 ◽

Author(s):

Ping Wu ◽

Gengyu Cao ◽

Fuling Tang ◽

Min Huang

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Electronic And Magnetic Properties ◽

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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