Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes

Takuya Kuwahara; Hiroshi Ito; Yuji Higuchi; Nobuki Ozawa; Momoji Kubo

doi:10.1021/jp3002542

Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes

The Journal of Physical Chemistry C ◽

10.1021/jp3002542 ◽

2012 ◽

Vol 116 (23) ◽

pp. 12525-12531 ◽

Cited By ~ 10

Author(s):

Takuya Kuwahara ◽

Hiroshi Ito ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

Momoji Kubo

Keyword(s):

Molecular Dynamics ◽

Crystal Growth ◽

Vapor Deposition ◽

Quantum Chemical ◽

Tight Binding ◽

Chemical Vapor ◽

Deposition Processes ◽

Growth Simulator ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Different Crystal Growth Mechanisms of Si(001)-(2 × 1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4021504 ◽

2013 ◽

Vol 117 (30) ◽

pp. 15602-15614 ◽

Cited By ~ 10

Author(s):

Takuya Kuwahara ◽

Hiroshi Ito ◽

Kentaro Kawaguchi ◽

Yuji Higuchi ◽

Nobuki Ozawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Crystal Growth ◽

Vapor Deposition ◽

Quantum Chemical ◽

Tight Binding ◽

Chemical Vapor ◽

Growth Mechanisms ◽

Dynamics Simulations ◽

Quantum Chemical Molecular Dynamics

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Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4fAtomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

Japanese Journal of Applied Physics ◽

10.1143/jjap.46.2505 ◽

2007 ◽

Vol 46 (4B) ◽

pp. 2505-2509 ◽

Cited By ~ 8

Author(s):

Akira Endou ◽

Hiroaki Onuma ◽

Sun-ho Jung ◽

Ryota Ishimoto ◽

Hideyuki Tsuboi ◽

...

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Rare Earth Elements ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Orbitals ◽

Molecular Dynamics Method ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Development of SCF-Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Polymer Electrolyte Fuel Cell

ECS Meeting Abstracts ◽

10.1149/ma2006-01/36/1222 ◽

2006 ◽

Keyword(s):

Molecular Dynamics ◽

Fuel Cell ◽

Polymer Electrolyte ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Polymer Electrolyte Fuel Cell ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Applied Surface Science ◽

10.1016/j.apsusc.2005.05.089 ◽

2006 ◽

Vol 252 (7) ◽

pp. 2598-2602 ◽

Cited By ~ 7

Author(s):

Yuki Ito ◽

Changho Jung ◽

Yi Luo ◽

Michihisa Koyama ◽

Akira Endou ◽

...

Keyword(s):

Molecular Dynamics ◽

Computational Chemistry ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Automotive Catalysts ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Tight-Binding Quantum Chemical Molecular Dynamics Method: a Novel Approach to the Understanding and Design of New Materials and Catalysts

ChemInform ◽

10.1002/chin.200530214 ◽

2005 ◽

Vol 36 (30) ◽

Author(s):

Parasuraman Selvam ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

New Materials ◽

Novel Approach ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2012-0008 ◽

2013 ◽

Vol 12 (1) ◽

pp. 61-70

Author(s):

Ai SUZUKI ◽

Marc C. WILLIAMS ◽

Kenji INABA ◽

Ryo SATO ◽

Kotaro OKUSHI ◽

...

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Grain Growth ◽

Quantum Chemical ◽

Kinetic Monte Carlo ◽

Tight Binding ◽

Three Dimensional ◽

Growth Simulator ◽

Quantum Chemical Molecular Dynamics

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Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation Process into Pre-amorphized Silicon Substrate

10.7567/ssdm.2005.p1-21 ◽

2005 ◽

Author(s):

Tsuyoshi Masuda ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Silicon Substrate ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Boron Implantation ◽

Implantation Process ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

Catalysis Today ◽

10.1016/j.cattod.2004.12.020 ◽

2005 ◽

Vol 100 (1-2) ◽

pp. 11-25 ◽

Cited By ~ 15

Author(s):

Parasuraman Selvam ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

New Materials ◽

Novel Approach ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method

The Journal of Physical Chemistry B ◽

10.1021/jp061210m ◽

2006 ◽

Vol 110 (35) ◽

pp. 17507-17511 ◽

Cited By ~ 45

Author(s):

Michihisa Koyama ◽

Jun Hayakawa ◽

Tasuku Onodera ◽

Kosuke Ito ◽

Hideyuki Tsuboi ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Tight Binding ◽

Reaction Dynamics ◽

Lubricant Additive ◽

Molecular Dynamics Method ◽

Tribochemical Reaction ◽

Phosphoric Ester ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate

Japanese Journal of Applied Physics ◽

10.1143/jjap.45.2970 ◽

2006 ◽

Vol 45 (4B) ◽

pp. 2970-2974 ◽

Cited By ~ 8

Author(s):

Tsuyoshi Masuda ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Momoji Kubo ◽

...

Keyword(s):

Molecular Dynamics ◽

Silicon Substrate ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Dynamics Method ◽

Boron Implantation ◽

Quantum Chemical Molecular Dynamics ◽

Dynamics Method

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