✦ LIBER ✦

Structure and stability of C13 carbon clusters

✍ Scribed by R. Bleil; F.-M. Tao; S. Kais

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 320 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01083-8

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic energies and geometries of the 'A, ring and the 'C.$ linear isomers of C,, have been computed and compared at the HF, MP2 and DFT levels. Previous DFT calculations predicted the ring to be more stable than the linear form by about 20-30 kcal/mol, which is in apparent conflict with a recent experiment by Saykally and co-workers in which only the stable 'Ci linear Cl3 is detected. We found that the inclusion of the correlation energy at the MP2 level reduces the energy difference to just 6.8 kcal/mol. Thermodynamic analysis gives an estimated ratio of ring to chain to be 64 to 1 at 298.15 K, but 1.4 to 1 at 4000 Kin favor of the chain.

📜 SIMILAR VOLUMES

Structure and stability of B+13 clusters

✍ Gu, Feng Long; Yang, Xiaomei; Tang, Au-Chin; Jiao, Haijun; von R. Schleyer, Paul 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 571 KB

The structures and energies of B q , observed experimentally to be 13 an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYPr6᎐31G\* density functional theory. The most thermodynamically stable B q and B q clusters are confirmed to have planar or 12

Stability of fragmentation of carbon clu

Stability of fragmentation of carbon clusters

✍ E.E.B. Campbell; G. Ulmer; H.-G. Busmann; I.V. Hertel 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 529 KB

Metastable evaporation of carbon cluster ions produced from excimer laser ablation of polyimide has been investigated in a reflectron time-of-flight (TOF) mass spectrometer. Rate constants for the decay process are extracted from the parent and fragment peak intensities. The rate constants increase

Anomalous stability of B+13 clusters

✍ Ryoichi Kawai; John H. Weare 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 242 KB

Electronic and geometric isomers of boron 13 clusters have been calculated in the local density approximation. Simulated annealing was used to identify the lowest energy atomic configuration. The filled icosahedral structure is unstable and evolves with continuously decreasing energy to a locally st

Structure and Stability of (HBNH)n Clust

Structure and Stability of (HBNH)n Clusters

✍ Hong Wang; Hai-Shun Wu; Jian-Feng Jia 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB

Structure and Stability of (HBNH)n Clust

Structure and Stability of (HBNH)n Clusters.

✍ Hong Wang; Hai-Shun Wu; Jian-Feng Jia 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 9 KB

The structure and stability of Bn+ clust

The structure and stability of Bn+ clusters

✍ Alessandra Ricca; Charles W. Bauschlicher Jr. 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 950 KB