✦ LIBER ✦

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

✍ Scribed by Rostam Moradian; Somayeh Behzad; Raad Chegel

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 367 KB
Volume: 42
Category: Article
ISSN: 1386-9477
DOI: 10.1016/j.physe.2009.10.005

No coin nor oath required. For personal study only.

✦ Synopsis

By using ab initio density functional theory, the structural and electronic properties of ðn; nÞ@ð11; 11Þ double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

📜 SIMILAR VOLUMES

Ab initio density functional theory inve

Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

✍ Rostam Moradian; Somayeh Behzad; Raad Chegel 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 270 KB

Ab initio density functional theory inve

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

✍ Rostam Moradian; Somayeh Behzad; Sam Azadi 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 340 KB

Structural and electronic properties of

Structural and electronic properties of CaS Crystal: A density functional theory investigation

✍ Z.J. Chen; H.Y. Xiao; X.T. Zu 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 414 KB

Electronic Structure of Vanadium Dioxide

Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems

✍ Hermann, K. ;Chakrabarti, A. ;Haras, A. ;Witko, M. ;Tepper, B. 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 303 KB 👁 2 views

A. Chakrabarti (b), A. Haras (c), M. Witko (c), and B. Tepper (a) (a) Fritz-Haber-

Density functional theory (DFT) and ab i

Density functional theory (DFT) and ab initio investigations of the electronic and molecular structures of the monomer and the dimer of trimethylaluminium

✍ Hong Gong-Yi; Cao Xiao-Yan; Wang Dian-Xun; Li Le-Mm; Xu Guang-Xian 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

Vibrational spectroscopy investigation u

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol

✍ Li Xiao-Hong; Zhang Xian-Zhou 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 298 KB

Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of 2,4,6-trinitrophenol (TNP, C 6 H 3 N 3 O 7 ) in the ground state were carried out by using ab initio HF and density functional theory (DFT/B3LYP) metho