On the diverse bonding situations in nanostructures : an ab initio computational study

• मुख्य लेखक: Pankewitz, Tobias (auth)
• स्वरूप: इलेक्ट्रोनिक पुस्तक अध्याय
• भाषा: अंग्रेज़ी
• प्रकाशित: KIT Scientific Publishing 2010
• विषय: Chemistry; open-cage fullerenes; single-walled carbon nanotubes; subvalent aluminium and magnesium compounds; computational chemistry; nanostructures
• ऑनलाइन पहुंच: DOAB: download the publication; DOAB: description of the publication

This computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functi...