Abstract
Carbon nanotube (CNT) has received tremendous attention for potential use in many field due to its excellent physicochemical properties. However, the application performance derived from the electronic properties has remained a great challenge. Motivated by the electronic property of CNT, metal (M) such as silver (Ag), gold (Au) or platinum (Pt) doping effect on the electronic properties of CNT was investigated here. The hydroxyl-functionalized-CNT (OH-CNT) was taken as the model and the electronic of OH-CNT-Mn (Mn means metal clusters, n = 1~4) were studied based on first-principles. The formation of Ag-O bond makes the energy gap always present in OH-CNT-Agn and the energy gap of OH-CNT-Aun cases with even atomic Au cluster disappears. However, only Pt-C bonds are formed and the energy gap is gradually reduced to no gap in OH-CNT-Ptn. This theoretical study at the electronic level can give an idea for the research on the properties of metal-based CNT materials.
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