Open AccessNear edge x-ray absorption fine structure studies of local structure of dihexyldisulfide multilayer
Author(s) -
Wu Tai-Quan,
Jiancheng Tang,
Ping Zhu,
Haiyang Li
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.5837
Subject(s) - xanes , molecule , materials science , absorption (acoustics) , x ray absorption fine structure , extended x ray absorption fine structure , scattering , molecular physics , electronic structure , cluster (spacecraft) , enhanced data rates for gsm evolution , local structure , absorption spectroscopy , absorption edge , atomic physics , crystallography , chemical physics , optics , spectral line , physics , spectroscopy , condensed matter physics , chemistry , optoelectronics , band gap , computer science , telecommunications , quantum mechanics , astronomy , composite material , programming language
The multiple-scattering cluster (MSC) method is employed to calculate the S 1s near edge x-ray absorption fine structure (NEXAFS) of single dihexyldisulfide molecule and dihexyldisulfide multilayer. The local structure model of the dihexyldisulfide multilayer is proposed. The MSC calculation shows that the neighboring dihexyldisulfide molecules are parallelly arranged in an ordered square cross section with side of 0.47 nm. The discrete variational Xα method is employed to calculate the electronic structure of the single molecule and multilayer, which confirms the MSC results, and reveals the physical origin of all the features in the S 1s NEXAFS spectrum. The analysis of the interaction between the dihexyldisulfide molecules shows that the local structure of the multilayer has the property of self-assemblage.