Art

J-GLOBAL ID：201402271362681540   Reference number：14A0362992

Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes

カーボンナノチューブの化学蒸着合成でアセチレンベースの成長機構を明らかにする量子化学シミュレーション

Author (10)： WANG Ying (WPI-Institute of Transformative Bio-Molecules and Dep. of Chemistry, Graduate School of Sci., Nagoya Univ., Nagoya ...) ,  WANG Ying (State Key Lab. of Rare Earth Resource Utilization, Changchun Inst. of Applied Chemistry, Chinese Acad. of Sciences ...) ,  GAO Xingfa (Key Lab. for Biomedical Effects of Nanomaterials and Nanosafety, Inst. of High Energy Physics, Chinese Acad. of ...) ,  QIAN Hu-jun (Inst. of Theoretical Chemistry, State Key Lab. of Theoretical and Computational Chemistry, Jilin Univ., Changchun ...) ,  OHTA Yasuhito (Fukui Inst. for Fundamental Chemistry, Kyoto Univ., Kyoto 606-8103, JPN) ,  WU Xiaona (WPI-Institute of Transformative Bio-Molecules and Dep. of Chemistry, Graduate School of Sci., Nagoya Univ., Nagoya ...) ,  ERES Gyula (Materials Sci. and Technol. Div., Oak Ridge National Lab., Oak Ridge, TN 37831, USA) ,  MOROKUMA Keiji (Fukui Inst. for Fundamental Chemistry, Kyoto Univ., Kyoto 606-8103, JPN) ,  MOROKUMA Keiji (Cherry L. Emerson Center for Scientific Computation and Dep. of Chemistry, Emory Univ., Atlanta, GA 30322, USA) ,  IRLE Stephan (WPI-Institute of Transformative Bio-Molecules and Dep. of Chemistry, Graduate School of Sci., Nagoya Univ., Nagoya ...)
Material： Carbon
Volume： 72  Page： 22-37  Publication year： Jun. 2014 
JST Material Number： H0270B  ISSN： 0008-6223  CODEN： CRBNA  Document type： Article
Article type： 原著論文  Country of issue： United Kingdom (GBR)  Language： ENGLISH (EN)

Thesaurus term： *carbon nanotube ,  mineral synthesis ,  *chemical vapor deposition ,  reaction mechanism ,  *computational chemistry ,  molecular dynamics ,  tight binding approximation ,  quantum chemistry ,  reaction path ,  iron catalyst ,  metal cluster ,  thermochemical reaction ,  radical reaction

JST classification (3)： Carbon and its compounds  (YB02060D) ,  Unit process  (XE01040I) ,  Catalytic reactions(heterogeneous system)  (CB06100E)

Terms in the title (6)： カーボンナノチューブ ,  化学蒸着 ,  アセチレン ,  成長 ,  量子化学 ,  シミュレーション