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Supplementary Material

Name: Supplementary Material
Published: 2024-06-06T11:55:17+00:00
License: https://creativecommons.org/licenses/by-nc/4.0/
Keywords: diamond, density functional theory, nitridation

dataset

posted on 2024-06-06, 11:55 authored by Yusen Zheng, Alon Hoffman, Kai Huang

details of diamond(111) substrate model ; adsorption pathway and barrier of N2 on C(111)-1x1-H ; adsorption and desorption of N2 at the boundary of graphite-like C(111) domain.