Related Experiment Video
Updated: Jul 11, 2026

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
Published on: December 18, 2014
Structure and thermodynamics of carbon and carbon/silicon precursors to nanostructures
Vassiliki-Alexandra Glezakou1, Jerry A Boatz, Mark S Gordon
1San Diego Supercomputer Centre, University of California San Diego, 9500 Gilman Drive, MC0505, La Jolla, California 92093-0505, USA.
Abstract:
The structures at the Hartree-Fock level, as well as the energetics, are reported for the unsaturated system C(36)H(16), its Si-doped analogue C(32)Si(4)H(16), and several smaller, unsaturated fragments. Structural effects on the electronic distribution are discussed in terms of a localized orbital energy decomposition. The standard heats of formation are calculated based on homodesmic and isodesmic reactions and the G2(MP2,SVP) method with a valence double-zeta plus polarization basis. The origin of the observed explosion of the all-carbon system (C(36)H(16)) to form carbon nanotubes was investigated by exploring a possible initial reactive channel (dimerization), which could lead to the formation of the observed onion-type nanostructures.
More Related Videos
09:35Preparation and Evaluation of Hybrid Composites of Chemical Fuel and Multi-walled Carbon Nanotubes in the Study of Thermopower Waves
Published on: April 10, 2015
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Related Concept Videos
Molecular Shapes
Carbon Skeletons
Formal Charges
Valence Bond Theory
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
The Molecular Nature of Internal Energy