石墨烯基碱金属离子态密度变化规律研究
Variation Study on State Density of Graphene-Based Alkali Metal Ions
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摘要: 应用石墨烯态简化吸附模型，研究了吸附在石墨烯上的碱金属离子与石墨烯碳原子的相互作用能V 、能带宽度 D以及态密度随原子满壳层数的变化规律．结果表明：①吸附在石墨烯上的碱金属离子与石墨烯碳原子的相互作用能V随满壳层数的增多而减小，其大小在0.8～2.0 eV之间；而电子能带宽度随满壳层数的变化无明显规律：各元素的能带宽度都较宽（4000～7500 eV ），远大于禁带宽度Δ＝4.76 eV ，其中钾元素的D最大，铷元素的D最小．②石墨烯的态密度随电子能量的变化关于ε＝0左右对称，石墨烯中的电子处于正负能量状态的概率相同；电子能量在－100～＋100 eV范围时态密度严重尖锐化，而其他能量区域态密度的值和变化都很小；电子态密度所处的能量范围随着离子满壳层数的增加而减小．③吸附在石墨烯上的碱金属离子，其态密度随电子能量的变化关于ε＝0左右不对称，较多的电子处于正能量状态；碱金属离子中电子处于正、负能量的态密度的差异随着满壳层数的增加而减少．Abstract: Based on simplified state absorption model of graphene proposed by S .Yu .Davydov ,the change of interaction energy ,energy density with atomic number of full shell between graphene and alkali metal atoms has been studied .Main works include :1) Interaction energy between graphene and alkali metal at‐oms was decrease with the increase of full shell ,about 0 .8~2 .0 eV ,but the energy density has no change virtually :potassium element has a maximum value and rubidium element has a minimum .Band width of each element was wide (about 4 000~7 500 eV) .It was much larger than the band gap (about 4 .76 eV);2) The change of energy density in graphene with electron energies was symmetrical about ε=0 .The prob‐ability of electronics on the positive and negative energy state was same .The electronic energy density vary widely within -100 eV to +100 eV .The energy range of electronic energy density was decrease with the increase of full shell ;3) The change of energy density in alkali metal atoms with electron energies was a‐symmetrical about ε=0 .The electronics in positive energy state were more .The difference of state densi‐ty ,which of electronics on the positive and negative energy state in alkali metal ions ,was decrease with the increase of full shell .
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