𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First-principles study on structural, electronic and magnetic properties of iron nanowire encapsulated in carbon nanotube

✍ Scribed by Wang, Su-Fang ;Zhang, Yan ;Chen, Li-Yong ;Zhang, Jian-Min ;Xu, Ke-Wei

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
597 KB
Volume
208
Category
Article
ISSN
0031-8965

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The structural, electronic, and magnetic properties of Fe nanowire encapsulated in zigzag CNTs have been investigated systematically using the first‐principles PAW potential within DFT under GGA. Among the seven Fe‐encapsulated C cables, only the (8,0) nanocable is formed endothermically, the other larger cables are formed exothermically. Therefore, it is expected that thicker Fe nanowires would be pulled spontaneously into larger CNTs by forces amounting to a fraction of a nanonewton. The high spin polarization and magnetic moments of the Fe‐encapsulated C cables coming solely from the Fe nanowire imply the Fe‐encapsulated C cables can be appropriate to various applications such as spintronics, high‐density magnetic storage, and magnetically guided drug‐delivery systems.

📜 SIMILAR VOLUMES

First-principles study of electronic str
First-principles study of electronic structure and magnetic properties of
✍ Lang Sun; Guangshe Li; Wendan Cheng; Liping Li 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 613 KB

Electronic structures of Mg 1-x Cr x O (x = 0, 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U. Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near th

First-principles investigation of Cr dop
First-principles investigation of Cr doping effects on the structural, magnetic and electronic properties in
✍ L. Wang; L. Hua; L.F. Chen 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 483 KB

We have investigated the structural, magnetic, and electronic properties of SrRu 1-x Cr x O 3 , using firstprinciples density functional theory within the generalized gradient approximation (GGA) + U schemes. The entire series of SrRu 1-x Cr x O 3 (x = 0, 0.125, 0.25, 0.5) are stabilized in the pero

Structures and Electronic Properties of
Structures and Electronic Properties of C36 Encapsulated in Single-wall Carbon Nanotubes
✍ Yang Bao-Hua; Wang Yang; Huang Yuan-He 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 221 KB 👁 1 views

## Abstract The structures and electronic properties for C~36~ encapsulated in four single‐wall armchair carbon nanotubes (C~36~@(__n__,__n__), __n__=6‐9) were calculated using ab initio self‐consistent field crystal orbital method based on density functional theory. The calculations show that the