The uncatalyzed edge growth of carbon nanotubes was investigated by first-principles molecular dynamics simulations. At experimental temperatures the open end of single-walled nanotubes closed spontaneously into a graphitic dome, which may explain why these nanotubes do not grow in the absence of transition metal catalysts, On the other hand, chemical bonding between the edges of adjacent coaxial tubes (''lip-lip'' interactions) trapped the end oi a double-walled nanotube in a metastable energy minimum, thus preventing dome closure. These calculations show that this end geometry exhibits a high degree of chemical activity and easily accommodates incoming carbon fragments, supporting a model of growth by chemisorption from the vapor phase
A previously overlooked step of carbon nanotube (CNT) growth, incorporating C atoms into the CNT wal...
The molecular dynamics method, based on an empirical potential energy surface, was used to study the...
Molecular dynamics simulations based on an empirical potential energy surface were used to study iro...
The uncatalyzed edge growth of carbon nanotubes was investigated by first-principles molecular dynam...
In this Letter, the uncatalyzed edge growth of carbon nanotubes (CNTs) is investigated by first prin...
© 2022 American Chemical Society.Despite three decades of intense research efforts, the most fundame...
We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon na...
We review the advances made in understanding the mechanism of catalyzed carbon nanotube growth, with...
A selection of nanoscale processes is studied theoretically, with the aim of identifying themechanis...
Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (...
We present a model for the process of the growth of carbon nanotubes (CNTs) obtained by chemical vap...
The catalytic growth of single-wall carbon nanotubes is investigated by high-resolution transmission...
A recently developed chemical vapor deposition (CVD) synthesis process called CoMoCAT yields single-...
Classical molecular dynamics simulations are carried out to analyze the physical state of the cata-l...
The microscopic growth energetics of single-wall carbon nanotubes (SWNTs) with gas-phase CO molecule...
A previously overlooked step of carbon nanotube (CNT) growth, incorporating C atoms into the CNT wal...
The molecular dynamics method, based on an empirical potential energy surface, was used to study the...
Molecular dynamics simulations based on an empirical potential energy surface were used to study iro...
The uncatalyzed edge growth of carbon nanotubes was investigated by first-principles molecular dynam...
In this Letter, the uncatalyzed edge growth of carbon nanotubes (CNTs) is investigated by first prin...
© 2022 American Chemical Society.Despite three decades of intense research efforts, the most fundame...
We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon na...
We review the advances made in understanding the mechanism of catalyzed carbon nanotube growth, with...
A selection of nanoscale processes is studied theoretically, with the aim of identifying themechanis...
Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (...
We present a model for the process of the growth of carbon nanotubes (CNTs) obtained by chemical vap...
The catalytic growth of single-wall carbon nanotubes is investigated by high-resolution transmission...
A recently developed chemical vapor deposition (CVD) synthesis process called CoMoCAT yields single-...
Classical molecular dynamics simulations are carried out to analyze the physical state of the cata-l...
The microscopic growth energetics of single-wall carbon nanotubes (SWNTs) with gas-phase CO molecule...
A previously overlooked step of carbon nanotube (CNT) growth, incorporating C atoms into the CNT wal...
The molecular dynamics method, based on an empirical potential energy surface, was used to study the...
Molecular dynamics simulations based on an empirical potential energy surface were used to study iro...