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The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.
Qingxiao Zhou, Weiwei Ju, Xiangying Su, Yongliang Yong, Xiaohong Li, Zhibing Fu, Chaoyang Wang. "Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study." RSC Advances (2017) 43521-43530