𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations

✍ Scribed by Lima, Matheus P.; Fazzio, A.; da Silva, Antônio J. R.


Book ID
121365436
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
310 KB
Volume
79
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio density functional theory calc
✍ Yoshitaka Umeno; Kuniaki Yagi; Hiroyuki Nagasawa 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 444 KB

## Abstract Stacking faults (SFs) in the cubic polytype of silicon carbide (3C‐SiC) can bring about the leakage current in devices or cause warping of wafers. Along with experimental efforts with the aim to reduce SFs in 3C‐SiC, theoretical approach is needed to reveal the mechanical aspects of SFs

Calculation of ligand NMR chemical shift
✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro