NDLI: Theoretical Study of Intradimer Mechanism for Diamond Growth over Diamond (100)

Content Provider	Springer Nature Link
Author	Agaci, Esther de la Mora, Pablo
Copyright Year	2003
Abstract	The study of the energetics of the accepted intradimer diamond growth mechanism over (100) diamond surface is presented. The calculations were made in a density functional approach with the DGauss code using a DZVP2 basis set and a BLYP interchange and correlation potential. A simple 9-carbon cluster modeling the (100) diamond surface was used; its validity is discussed in relation with other calculations that used larger model clusters. The mechanism, presented in six steps, is based in the Harris and Garrison's work that considers the methyl radical as the main growth precursor agent and the breaking of the dimer surface bond with the corresponding methylene radical formation as a prior step to the formation of a CH$_{2}$-bridge structure, which is a feasible step; in contrast to these molecular dynamics results, Huang and Frenklach, using semiempirical methods, consider the breaking of the dimer surface bond and the formation of a CH$_{2}$-bridge structure as one step and this step as the energetically determinant of the mechanism. They also found an activation energy barrier for the interaction between a radical surface center with a H⋅ and CH$_{3}$⋅. The present work tries to discern between these two ideas by calculating the activation barriers and the reaction energies for each step of the Harris and Garrison's mechanism in a density functional approach and comparing them to the results of Huang and Frenklach. The energy calculations point toward the scission of the dimer bond (step 4) as the determinant step; this step is endothermic, with an energy barrier of 50.43 kcal-mol$^{−1}$. On the other hand, the formation of the CH$_{2}$-bridge structure (step 5) is a feasible step with an energy barrier of 13.57 kcal-mol$^{−1}$. The adsorption of CH$_{3}$⋅ (step 2) and H⋅ (step 6) species over radical surface sites did not involve any energy barriers, as it would be hoped. These steps were strongly exothermic and are close to the thermodynamic values for C—C and C—H bond energies. The removal of methylic hydrogen (step 3) did not show any problem because the activation barrier is only 3.68 kcal-mol$^{−1}$ less than the removal of a surface hydrogen (step 1), which has an energy barrier of 19.59 kcal-mol$^{−1}$. All steps, except number 4, were exothermic.
Starting Page	541
Ending Page	550
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	14
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2003-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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