Theoretical calculation of carbon clusters

✍ Scribed by Esther Agacino Valdes; Pablo De La Mora; Miguel Castro; Jaime Keller

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 289 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:5<867::aid-qua50>3.0.co;2-t

✦ Synopsis

Structural parameters and energy have been calculated for C and C 1-3 9 clusters using density functional theory through the deMon program. The C clusters 1-3 were fully optimized using deMon; different basis sets were tested in order to choose the suitable one to be used in the C clusters. In the case of C the results were compared 9 2 with experimental values. DZVP2 basis was selected because it always gave the closest value to the experimental data. The C carbon clusters were designed in relation to 9 Ž .

C 100 diamond surface. The energies of the nonrelaxed and relaxed surfaces with and without hydrogen were calculated. In the same way CH -relaxed and CH -relaxed 3 2 species were calculated. The diamond growth mechanism proposed in the literature was evaluated by an energy analysis. The C-CH distance is reported.