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

• Tác giả: Tobias Pankewitz
• Ngôn ngữ: eng
• ISBN-13: 978-3866444508
• ISBN: KSP/1000013975
• Ký hiệu phân loại: 541 Physical chemistry
• Thông tin xuất bản: Karlsruhe : KIT Scientific Publishing, 2010
• Mô tả vật lý: 1 electronic resource (VIII, 131 p. p.)
• Bộ sưu tập: Tài liệu truy cập mở
• ID: 203601

Tóm tắt

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 functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy.