Accession Number:

ADP012134

Title:

External Chemical Reactivity of Fullerenes and Nanotubes

Descriptive Note:

Proceedings

Corporate Author:

STANFORD UNIV CA DEPT OF CHEMICAL ENGINEERING

Report Date:

2001-04-01

Pagination or Media Count:

6.0

Abstract:

The external chemical reactivity of graphene sheet, fullerenes and carbon nanotubes has been investigated. The total reaction energy is analyzed with several contributing terms and formulated as a function of the pyramidal angles of C atoms. We have determined the parameters for the formulae from ab initio simulation of graphene. We have applied them to predict hydrogenation energy of several nanotubes and C60, and demonstrated that the predicted total reaction energies are very close to the results of total energy pseudo-potential density functional theory calculations. This analysis can be used to predict the reaction energy and local bonding configuration of a reactant with diverse fullerenes and nanotubes within 0.1 eV accuracy.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE