• 文献标题:   Structural and electronic properties of zigzag graphene nanoribbon decorated with copper cluster
  • 文献类型:   Article
  • 作  者:   BERAHMAN M, SHEIKHI M, ZARIFKAR A, NADGARAN H
  • 作者关键词:   zigzag graphene nanoribbon, density functional theory, copper cluster, decorated graphene family
  • 出版物名称:   JOURNAL OF COMPUTATIONAL ELECTRONICS
  • ISSN:   1569-8025 EI 1572-8137
  • 通讯作者地址:   Shiraz Univ
  • 被引频次:   4
  • DOI:   10.1007/s10825-014-0650-4
  • 出版年:   2015

▎ 摘  要

Using density functional theory, zigzag graphene nanoribbon (Z-GNR) saturated with hydrogen atoms decorated with copper clusters containing one, two and three copper atoms has been studied. It is shown that the cluster of copper, despite the number of copper atoms, tends to occupy the edge sites of Z-GNR. The quality and quantity of copper-carbon bonds, possible diffusion path and charge transfers are discussed in detail. It has been shown that in decorated Z-GNR with copper clusters, "d" and "s" orbital of copper joint with "p" orbital of carbon create a stable and strong bond. We show that copper in its individual form, transfers electrical charge to Z-GNR. In case of two and three copper atoms in a cluster, two different stable structures, stand and sleep-modes, are introduced. Based on number of copper atoms in a cluster and themodes that cluster stabilized on Z-GNR, the Fermi state in the decorated Z-GNR can shift to lower or higher energies. We also study the transformation from sleep to stand-mode and demonstrate that it is highly unlikely that any conversion happens at low temperatures.