1 Hit in 0.035 sec

Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

Qingxiao Zhou, Weiwei Ju, Xiangying Su, Yongliang Yong, Xiaohong Li, Zhibing Fu, Chaoyang Wang
2017 RSC Advances  
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.
doi:10.1039/c7ra08579f fatcat:uvsfsoi6izhnvmyzgp74po5fzi