Towards multiscale simulations of carbon nanotube growth process: A density functional theory study of transition metal hydrides

Satyender Goel*, Artëm E. Masunov

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Nanoelectronics and photonics applications of single wall carbon nanotubes (SWNT) are feasible only if SWNTs have specific chirality. The knowledge of the detailed mechanism for SWNT synthesis would allow one to optimize the chemical vapor deposition (CVD) process and may help to gain control over selectivity of SWNT synthesis. While it is not probably feasible to study this mechanism experimentally, it could be analyzed using molecular simulations. Here we propose multiscale computer modeling of CVD process. High theory level can be used for di- and tri-atomic fragments, in order to generate parameters for bond order force field. In turn, force field simulations will be used to characterize the chemical origin and thermochemical properties of the intermediates and transition states. This will allow predicting the rate constants for the elementary steps, which are then used in kinetic Monte Carlo simulations to describe SWNT growth at realistic time scales.

Original languageEnglish (US)
Title of host publicationComputational Science - ICCS 2009 - 9th International Conference, Proceedings
Pages765-774
Number of pages10
EditionPART 1
DOIs
StatePublished - 2009
Event9th International Conference on Computational Science, ICCS 2009 - Baton Rouge, LA, United States
Duration: May 25 2009May 27 2009

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 1
Volume5544 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

Other9th International Conference on Computational Science, ICCS 2009
Country/TerritoryUnited States
CityBaton Rouge, LA
Period5/25/095/27/09

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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