Transport gap renormalization at a metal-molecule interface using DFT-NEGF and spin unrestricted calculations

Gil, JAC; Thijssen, JM

Gil, JAC (reprint author), Delft Univ Technol, Kavli Inst Nanosci, NL-2628 CJ Delft, Netherlands.

JOURNAL OF CHEMICAL PHYSICS, 2017; 147 (8):

Abstract

A method is presented for predicting one-particle energies for a molecule in a junction with one metal electrode, using density functional theory meth......

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