A computational study of the quantum transport properties of a Cu–CNT composite† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01470k Click here for additional data file.
نویسندگان
چکیده
Our density functional theory (DFT) calculations were performed using the PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional1 and double-zeta plus polarization basis set of SIESTA-type numerical orbitals as implemented in the ATK package2. London dispersion interactions were included in the total bonding energy as proposed by Grimme3. The interfacial strength4 (ideal work of separation) has been calculated using: Wsep EMetal ECNT EMetalCNT L where EMetal , ECNT and EMetal+CNT represent the total energies of the isolated metal, the isolated CNT and the metal-CNT contact, respectively. L stands for the contact length.
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