Abstract
Computer simulations of hydrocarbon and related molecules using empirical force fields have become important tools for studying a number of biological and related processes at the atomic scale. Traditional force fields, however, cannot be used to simulate dynamic chemical reactivity that involves changes in atomic hybridization. Application of a many-body potential function allows such reactivity to occur in a computer simulation. Simulations of the reaction of small hydrocarbon molecules adsorbed on a reconstructed diamond {001}(2×1) surface suggest that these hydrocarbons are highly reactive species and that initial stages of diamond growth proceed through a dimer-opening mechanism. Rates estimated from transition state theory of two interconversions between states where the dimer is open and closed are given.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 835-838 |
| Number of pages | 4 |
| Journal | Science |
| Volume | 255 |
| Issue number | 5046 |
| DOIs | |
| State | Published - Jan 1 1992 |
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All Science Journal Classification (ASJC) codes
- General
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Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface. / Garrison, Barbara Jane; Dawnkaski, Eric J.; Srivastava, Deepak; Brenner, Donald W.
In: Science, Vol. 255, No. 5046, 01.01.1992, p. 835-838.Research output: Contribution to journal › Article
TY - JOUR
T1 - Molecular dynamics simulations of dimer opening on a diamond {001}(2×1) surface
AU - Garrison, Barbara Jane
AU - Dawnkaski, Eric J.
AU - Srivastava, Deepak
AU - Brenner, Donald W.
PY - 1992/1/1
Y1 - 1992/1/1
N2 - Computer simulations of hydrocarbon and related molecules using empirical force fields have become important tools for studying a number of biological and related processes at the atomic scale. Traditional force fields, however, cannot be used to simulate dynamic chemical reactivity that involves changes in atomic hybridization. Application of a many-body potential function allows such reactivity to occur in a computer simulation. Simulations of the reaction of small hydrocarbon molecules adsorbed on a reconstructed diamond {001}(2×1) surface suggest that these hydrocarbons are highly reactive species and that initial stages of diamond growth proceed through a dimer-opening mechanism. Rates estimated from transition state theory of two interconversions between states where the dimer is open and closed are given.
AB - Computer simulations of hydrocarbon and related molecules using empirical force fields have become important tools for studying a number of biological and related processes at the atomic scale. Traditional force fields, however, cannot be used to simulate dynamic chemical reactivity that involves changes in atomic hybridization. Application of a many-body potential function allows such reactivity to occur in a computer simulation. Simulations of the reaction of small hydrocarbon molecules adsorbed on a reconstructed diamond {001}(2×1) surface suggest that these hydrocarbons are highly reactive species and that initial stages of diamond growth proceed through a dimer-opening mechanism. Rates estimated from transition state theory of two interconversions between states where the dimer is open and closed are given.
UR - http://www.scopus.com/inward/record.url?scp=11944260539&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=11944260539&partnerID=8YFLogxK
U2 - 10.1126/science.255.5046.835
DO - 10.1126/science.255.5046.835
M3 - Article
C2 - 17756431
AN - SCOPUS:11944260539
VL - 255
SP - 835
EP - 838
JO - Science
JF - Science
SN - 0036-8075
IS - 5046
ER -