Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n(M = Sc, Y; 2n= 68−98):  a Density Functional Theory Study

Alexey A. Popov; Lothar Dunsch

doi:10.1021/ja073809l

Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n(M = Sc, Y; 2n= 68−98): a Density Functional Theory Study

Journal of the American Chemical Society ◽

10.1021/ja073809l ◽

2007 ◽

Vol 129 (38) ◽

pp. 11835-11849 ◽

Cited By ~ 191

Author(s):

Alexey A. Popov ◽

Lothar Dunsch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study

Surface Science ◽

10.1016/j.susc.2006.10.037 ◽

2007 ◽

Vol 601 (3) ◽

pp. 876-882 ◽

Cited By ~ 26

Author(s):

Y.L. Li ◽

K.L. Yao ◽

Z.L. Liu

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Surface Density ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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Structure, stability, and electronic property of carbon-doped gold clusters AunC− (n = 1–10): A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4852179 ◽

2013 ◽

Vol 139 (24) ◽

pp. 244312 ◽

Cited By ~ 29

Author(s):

Li-Li Yan ◽

Yi-Rong Liu ◽

Teng Huang ◽

Shuai Jiang ◽

Hui Wen ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Property ◽

Density Functional ◽

Gold Clusters ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Doped

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A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters

Journal of Nanoscience and Nanotechnology ◽

10.1166/jnn.2013.6114 ◽

2013 ◽

Vol 13 (2) ◽

pp. 1414-1417

Author(s):

Ken-Huang Lin ◽

Hsin-Tsung Chen ◽

Hui-Lung Chen ◽

Jenn-Sen Lin ◽

Shin-Pon Ju ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp0640934 ◽

2007 ◽

Vol 111 (5) ◽

pp. 2081-2091 ◽

Cited By ~ 17

Author(s):

Danhong Zhou ◽

Yuan Zhang ◽

Hongyuan Zhu ◽

Ding Ma ◽

Xinihe Bao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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ChemInform Abstract: Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n (M: Sc, Y; 2n = 68—98): A Density Functional Theory Study.

ChemInform ◽

10.1002/chin.200801086 ◽

2008 ◽

Vol 39 (1) ◽

Author(s):

Alexey A. Popov ◽

Lothar Dunsch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory ◽

Abstract Structure

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Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp310433r ◽

2013 ◽

Vol 117 (8) ◽

pp. 3976-3986 ◽

Cited By ~ 66

Author(s):

Gang Yang ◽

Evgeny A. Pidko ◽

Emiel J. M. Hensen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lewis Acidity ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2019.02.008 ◽

2019 ◽

Vol 1152 ◽

pp. 7-19 ◽

Cited By ~ 3

Author(s):

Christian A. Celaya ◽

Jesús Muñiz ◽

Luis Enrique Sansores

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Transition Metal ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Structure Properties

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Density functional theory study of structure stability and electronic structures of graphyne derivatives

Acta Physica Sinica ◽

10.7498/aps.65.133101 ◽

2016 ◽

Vol 65 (13) ◽

pp. 133101

Author(s):

Chi Bao-Qian ◽

Liu Yi ◽

Xu Jing-Cheng ◽

Qin Xu-Ming ◽

Sun Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structures ◽

Density Functional ◽

Structure Stability ◽

Density Functional Theory Study ◽

Functional Theory

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n(M = Sc, Y; 2n= 68−98): a Density Functional Theory Study

Structure, stability and magnetic properties of the Fe3O4(110) surface: Density functional theory study

Structure, stability, and electronic property of carbon-doped gold clusters AunC− (n = 1–10): A density functional theory study

A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters

The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study

ChemInform Abstract: Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n (M: Sc, Y; 2n = 68—98): A Density Functional Theory Study.

Structure, Stability, and Lewis Acidity of Mono and Double Ti, Zr, and Sn Framework Substitutions in BEA Zeolites: A Periodic Density Functional Theory Study

Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study

Density functional theory study of structure stability and electronic structures of graphyne derivatives

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

Structure, stability, and electronic structure properties of quasi-fullerenes Cn-q (n = 42, 48 and 60) doped with transition metal atoms (M = Sc, Ti, V and Cr): A Density Functional Theory study