Density functional theory study on the atomic structure and electronic states of Cu(100) (2×22)R45°-O surface

Acta Physica Sinica ◽

10.7498/aps.54.5350 ◽

2005 ◽

Vol 54 (11) ◽

pp. 5350

Author(s):

Cai Jian-Qiu ◽

Tao Xiang-Ming ◽

Chen Wen-Bin ◽

Zhao Xin-Xin ◽

Tan Ming-Qiu

Keyword(s):

Density Functional Theory ◽

Atomic Structure ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of the atomic structure, formation energy, and vibrational properties of nitrogen-vacancy-oxygen defects in silicon

Journal of Applied Physics ◽

10.1063/1.3387912 ◽

2010 ◽

Vol 108 (3) ◽

pp. 033513 ◽

Author(s):

F. Sahtout Karoui ◽

A. Karoui

Keyword(s):

Density Functional Theory ◽

Structure Formation ◽

Atomic Structure ◽

Density Functional ◽

Formation Energy ◽

Nitrogen Vacancy ◽

Vibrational Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Structures and Electronic States of Permethyloligosilane Radical Ions with All-Trans Form Sin(CH3)2n+2± (n = 2−6): A Density Functional Theory Study

Journal of Chemical Theory and Computation ◽

10.1021/ct600163r ◽

2006 ◽

Vol 3 (1) ◽

pp. 184-193 ◽

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Radical Ions ◽

Functional Theory

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Ground and low-lying excited electronic states of graphene flakes: a density functional theory study

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/44/20/205105 ◽

2011 ◽

Vol 44 (20) ◽

pp. 205105 ◽

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Excited Electronic States ◽

Functional Theory ◽

Graphene Flakes

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Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study

Japanese Journal of Applied Physics ◽

10.1143/jjap.49.06gj13 ◽

2010 ◽

Vol 49 (6) ◽

pp. 06GJ13 ◽

Author(s):

Shigeaki Abe ◽

Yoshinori Nagoya ◽

Fumio Watari ◽

Hiroto Tachikawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Water Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphene Surface

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Time-dependent density functional theory study of the electronic states of BI

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/36/11/313 ◽

2003 ◽

Vol 36 (11) ◽

pp. 2283-2290 ◽

Author(s):

Xinzheng Yang ◽

Meirong Lin ◽

Wenli Zou ◽

Baozheng Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Electronic states of aryl radical functionalized graphenes: Density functional theory study

Japanese Journal of Applied Physics ◽

10.7567/jjap.55.06gk05 ◽

2016 ◽

Vol 55 (6S1) ◽

pp. 06GK05 ◽

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Aryl Radical ◽

Functional Theory

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From atomic structure to excess entropy: a neutron diffraction and density functional theory study of CaO−Al2O3−SiO2melts

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/13/135102 ◽

2016 ◽

Vol 28 (13) ◽

pp. 135102 ◽

Author(s):

Maoyuan Liu ◽

Aurélie Jacob ◽

Clemens Schmetterer ◽

Patrick J Masset ◽

Louis Hennet ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

Atomic Structure ◽

Density Functional ◽

Excess Entropy ◽

Density Functional Theory Study ◽

Functional Theory

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Atomic structure of Si nanowires on Ag(110): A density-functional theory study

Physical Review B ◽

10.1103/physrevb.73.035311 ◽

2006 ◽

Vol 73 (3) ◽

Author(s):

Guo-min He

Keyword(s):

Density Functional Theory ◽

Atomic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Si Nanowires ◽

Functional Theory

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A Density Functional Theory Study of Ground and Low-Lying Excited Electronic States in Defective Graphenes

Journal of Chemical Theory and Computation ◽

10.1021/ct900151s ◽

2009 ◽

Vol 5 (8) ◽

pp. 2101-2107 ◽

Author(s):

Hiroto Tachikawa ◽

Yoshinori Nagoya ◽

Hiroshi Kawabata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Excited Electronic States ◽

Functional Theory

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Density functional theory study of the structures, electronic states and stabilities of Al n Pt (n = 1–15) clusters

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024414030273 ◽

2014 ◽

Vol 88 (3) ◽

pp. 457-465 ◽

Author(s):

Xiao Zhang ◽

Ling Guo ◽

Jian Guo ◽

Ning-Ning Ren

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic States ◽

Density Functional Theory Study ◽

Functional Theory

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