题目：Electronegativity equalization model for interface barrier formation at reactive metal/organic contacts
作者：J. X. Tang,1,2,* Y. Q. Li,1,2 S. D. Wang,
单位：1）Functional Nano and Soft Materials Laboratory (FUNSOM) and Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Soochow University, Suzhou 215123, People’s Republic of China;
2)Department of Physics and Materials Science and Center of Super-Diamond and Advanced Films(COSDAF), City University of Hong Kong, Hong Kong SAR, China
摘要：A general model based on electronegativity equalization method (EEM) is proposed for a quantitative formulation of barrier formation at reactive metal/organic interfaces. The present model predicts for molecular bonding formation a linear dependence of barrier heights on the degree of partial charge transfer, which is determined by the electronegativity difference between metals and molecules. Also, the calculated barrier heights show good agreement with the empirical values. It suggests that the EEM-based electronegativity model has captured the essence of barrier formation at reactive metal/organic interfaces, and that electronegativity is a fundamental factor in characterizing the chemical trend of barrier heights.