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用原子簇团模拟人工金刚石膜生长过程中的一些生长核,采用从头自治的DV-X_n方法对这些簇团和与生长过程有关的一些气相分子和基团(CH,CH_2,CH_3,·CH_3,CH_4·H,C_2H,C_2H_2,C_2H_4)进行了电子结构计算,从化学反应活性的角度探讨金刚石膜生长过程中这些气相分子和基团与生长核的反应活性,结果表明,CH,CH_2,CH_3,CH_4·H和变形的C_2H_2更易于与金刚石表面发生化学吸附。另外,通过分析簇团的电子态密度和前线分子轨道的组成情况,提出了人工金刚石膜生长中生长核长大的图象。
Some cluster nuclei were used to simulate the growth nuclei of artificial diamond films. Some of the gas phase molecules and groups (CH, CH_2, CH_3, · CH_3, CH_4 · H, C_2H, C_2H_2, C_2H_4) were used to calculate the electronic structure. The reaction activity of these gas phase molecules and groups with the growth nuclei was investigated from the perspective of chemical reaction activity. The results showed that the CH, CH_2, CH_3, CH_4 · H and deformed C_2H_2 are more easily chemisorbed on the diamond surface. In addition, by analyzing the electronic density of clusters and the composition of frontier molecular orbitals, an image of growth nuclei in artificial diamond film growth was proposed.