【摘要】 利用基于密度泛函理论的第一性原理方法,设计一种基于石墨烯纳米带的半金属材料,发现通过边缘的F取代,原来处于自旋半导体的石墨烯纳米带显示出自旋半金属特性。F原子取代是一种有效的方式,打破了原来纳米带的对称性,改变了边缘态的能级位置,使得这种石墨烯纳米带成为自旋半金属。更多还原

【Abstract】 By using self-consistent density functional theory( DFT),a spin half metal is designed based on sawtooth edge zigzag graphene nanoribbon. It is found that sawtooth zigzag edge graphene nanoribbon with H atoms substituted by F atoms shows spin half metal characteristic. It is a practical way to substitute H atoms by F atoms to make sawtooth edge zigzag graphene nanoribbon half metal. F atom can lift one spin edge band and destroy the symmetry of charge density,and this is reason why the sawtooth zigzag edge graphene nanoribbon with H atoms substituted by F atoms shows spin half metal characteristic.更多还原