Amir HADADI, Ali REZAEI BOLVERDI, Morteza JAMSHIDI, Omid REZAEI; Ab Initio Study of Heme Complex as a Nano-Biosensor for CO and O2 Gases; Advanced Nano-Bio-Materials and Devices; 2017:1(1):90-99

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Amir HADADI, Ali REZAEI BOLVERDI, Morteza JAMSHIDI, Omid REZAEI; Ab Initio Study of Heme Complex as a Nano-Biosensor for CO and O2 Gases; Advanced Nano-Bio-Materials and Devices; 2017:1(1):90-99

Heme-based Metalloproteins play essential part as nano-biosensor for diatomic gases such as NO, O2, CO and so on. The electron and optic properties, and adsorption energy of Heme complex as the nano-biosensor for O2 and CO gases were studied using ab initio studies and density function theory (DFT) approach. The results show that Heme is highly capable of being used as a nano-biosensor for O2 and CO gases. Carbon monoxide has a lower adsorption energy but higher electron transfers with Heme. Energy gap raised to 0.09 eV in the presence of O2 and to 0.39 Ev in the presence of CO, which indicates the higher sensitivity of Heme to CO.