Extended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
نویسندگان
چکیده
منابع مشابه
Extended Hückel theory for band structure , chemistry , and transport .
In this second paper, we develop transferable semiempirical extended Hückel theoretical EHT parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energie...
متن کاملExtended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
We describe a semiempirical atomic basis extended Hückel theoretical EHT technique that can be used to calculate bulk band structure, surface density of states, electronic transmission, and interfacial chemistry of various materials within the same computational platform. We apply this method to study multiple technologically important systems, starting with carbon nanotubes and their interface...
متن کاملPharmacophore annotation using extended Hückel theory
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...
متن کاملExtended Hückel theory for electronic transport in carbon nanotubes with metal contacts
In the present work we use a selfconsistent version of the EHT to study the electronic transport in metallic carbon nanotubes (CNTs) with various metallic electrodes (Al, Cu, Pd, Pt, Ag, Au). While the electronic structure of the metals is well described by the extended Hückel (EH) parameters of Cerdá [1], we show that a new parameter set for carbon strongly improves the agreement between EHT a...
متن کاملStructure-activity correlations in the cephalosporin C series using extended Hückel theory and CNDO-2.
Using two different molecular orbital methods which treat all valence electrons, namely extended Huckel theory and CNDO/2,a correlation has been found between the biological activity of cephalosporin derivatives and certain aspects of the electronic structure of the /3lactam ring. Electron populations of the carbonyl carbon and bond strength indices of both the carbonyl carbon-nitrogen bond and...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2006
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.2259818