𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Van der Waals-corrected density functional theory: benchmarking for hydrogen–nanotube and nanotube–nanotube interactions

✍ Scribed by Du, A J; Smith, Sean C

Book ID
127190688
Publisher
Institute of Physics
Year
2005
Tongue
English
Weight
378 KB
Volume
16
Category
Article
ISSN
0957-4484

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Lennard-Jones parameters for small diame
Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations
✍ M. Kaukonen; A. Gulans; P. Havu; E. Kauppinen 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB

## Abstract Lennard‐Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT–water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon–carbon interactions are of the same order as