Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (11): 1394-1398.doi: 10.3866/PKU.WHXB20041122

• Note • Previous Articles    

Theoretical Studies of Multiple-scattering-cluster Theory of Local Structure of N2O Multilayer

Wu Tai-Quan;Tang Jing-Chang;Shen Shao-Lai;Cao Song;Li Hai-Yang   

  1. Department of Physics, Zhejiang University, Hangzhou 310027
  • Received:2004-03-24 Revised:2004-06-17 Published:2004-11-15
  • Contact: Tang Jing-Chang E-mail:buckyball@zju.edu.cn

Abstract: The multiple-scattering-cluster(MSC) method has been employed to calculate the nitrogen 1s near edge X-ray absorption fine structure(NEXAFS) of the N2O multilayer. The local structure model of the N2O multilayer has been proposed for the first time. The MSC calculation shows that the N2O molecules in the multilayer are arranged as layered dislocation chains, which show a short-range order. The distances between the neighbor molecules and between the neighbor molecular layers are equal to 0.233 nm and 0.240~0.245 nm, respectively. The self-consistent field (SCF) DV-Xα method has been employed to calculate the electronic structure of the N2O multilayer, which confirms the MSC results, and reveals the physical origin of the weak features in the N 1s NEXAFS spectrum. The analysis of the interaction between the N2O molecules has shown that the structure of the N2O multilayer shows a self-assembly characteristic.

Key words: Multiple-scattering-cluster method, Near edge X-ray absorption fine structure, N2O multiplayer local structure, DV-Xα method