The stability and electronic structure of lithium adsorbed in triplet form of (5.0) carbon nanotubes and (5.0) boron nitrogen nanotubes: Density functional theory studies

摘要

Using density functional theory (DFT), we have investigated the stability and electronic structure of lithium (Li) adsorbed in triplet form of (5.0) carbon nanotubes (CNTs) and (5.0) boron nitrogen nanotubes (BNNTs). We have mainly found that three (5.0) tubes are covalently connected. The triplet form is an energetically stable semiconductor. Li atom can be chemically adsorbed in the triplet form of nanotubes (NTs). Meanwhile, upon the adsorption of Li, the triplet form convert into metal. Hence, the triplet form can improve reactivity and sensitivity of NTs to Li significantly.