Based on spin-polarized density functional theory (DFT) calculations, the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO molecule has been investigated. DFT calculations are perf...Based on spin-polarized density functional theory (DFT) calculations, the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO molecule has been investigated. DFT calculations are performed with generalized gradient approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) functional. Interaction of CNT and cluster induces spin polarization in the CNT. Nickel decorated CNT has a large magnetic moment of 4.00 μB which decreases to 0.10 μB when CO molecule is absorbed to it. Such a drastic reduction in magnetization may be detected by SQUID magnetometer. Hence by measuring magnetization change, CNT-cluster system may be used as gas detectors. The charge transfer between the systems has been discussed through Mulliken charge analysis for different orientations of the adsorbed CO molecule. We observed that CNT-cluster system acts as electron donor and CO molecule acts as electron acceptor in this study.展开更多
In this paper we have designed a biosensor device built from B-N substituted graphene nanoribbon within density functional based tight-binding (DFTB) framework. We have investigated the interaction of the nucleobases ...In this paper we have designed a biosensor device built from B-N substituted graphene nanoribbon within density functional based tight-binding (DFTB) framework. We have investigated the interaction of the nucleobases adenine (A), Guanine (G), Cytosine (C) and Thymine (T) with device. Our calculation suggests that all the nucleobases have different interaction strength when they interact with device and shows that guanine has stronger interaction with device than other nucleobases. It reveals that the absorption energy shows the hierarchy: G > C > T > A. Our results also demonstrate the transport properties of the device and how the transport properties change due to the absorption of nucleobases on the device.展开更多
文摘Based on spin-polarized density functional theory (DFT) calculations, the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO molecule has been investigated. DFT calculations are performed with generalized gradient approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) functional. Interaction of CNT and cluster induces spin polarization in the CNT. Nickel decorated CNT has a large magnetic moment of 4.00 μB which decreases to 0.10 μB when CO molecule is absorbed to it. Such a drastic reduction in magnetization may be detected by SQUID magnetometer. Hence by measuring magnetization change, CNT-cluster system may be used as gas detectors. The charge transfer between the systems has been discussed through Mulliken charge analysis for different orientations of the adsorbed CO molecule. We observed that CNT-cluster system acts as electron donor and CO molecule acts as electron acceptor in this study.
文摘In this paper we have designed a biosensor device built from B-N substituted graphene nanoribbon within density functional based tight-binding (DFTB) framework. We have investigated the interaction of the nucleobases adenine (A), Guanine (G), Cytosine (C) and Thymine (T) with device. Our calculation suggests that all the nucleobases have different interaction strength when they interact with device and shows that guanine has stronger interaction with device than other nucleobases. It reveals that the absorption energy shows the hierarchy: G > C > T > A. Our results also demonstrate the transport properties of the device and how the transport properties change due to the absorption of nucleobases on the device.
