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zhaofang銀蟲 (初入文壇)
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[交流]
【求助】用ATK計(jì)算B80 fullerene的能譜問題 已有5人參與
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最近用ATK計(jì)算B80 fullerene的能譜問題,結(jié)果如下 -19.76 -19.42 -19.42 -19.42 -18.76 -18.76 -18.76 -18.76 -18.76 -18.07 -18.07 -18.06 -18.06 -17.09 -17.09 -17.09 -16.76 -16.76 -16.76 -16.76 -15.82 -15.82 -15.82 -15.82 -15.82 -15.27 -15.27 -15.27 -15.27 -15.27 -14.29 -14.29 -14.29 -13.30 -13.30 -13.30 -13.19 -13.19 -13.18 -13.18 -12.69 -12.69 -12.69 -12.69 -12.69 -12.21 -12.21 -12.21 -11.60 -11.60 -11.60 -11.60 -11.02 -11.02 -11.02 -11.02 -11.01 -10.70 -10.64 -10.64 -10.64 -10.42 -10.34 -10.34 -10.34 -10.03 -10.03 -10.03 -9.74 -9.74 -9.73 -9.73 -9.73 -9.63 -9.63 -9.63 -8.96 -8.96 -8.96 -8.96 -8.96 -8.19 -8.19 -8.19 -8.19 -7.58 -7.58 -7.58 -7.58 -7.24 -7.24 -7.24 -7.03 -7.03 -7.03 -7.03 -7.03 -6.54 -6.53 -6.53 -6.53 -6.53 -6.53 -6.53 -6.53 -6.53 -6.52 -6.52 -6.51 -6.51 -5.97 -5.97 -5.97 -5.97 -5.97 -5.21 -5.21 -5.21 -5.21 -5.21 -4.16 -4.16 -4.15 -3.65 -3.65 -3.65 -3.33 -3.33 -3.33 -2.71 -2.71 -2.71 -2.30 -2.30 -2.29 -2.29 -2.29 -2.18 -2.18 -2.18 -2.18 -2.15 -1.94 -1.94 -1.93 -1.93 -1.93 -1.92 -1.92 -1.92 -1.92 -0.96 -0.96 -0.96 -0.95 -0.95 -0.93 -0.93 -0.93 -0.35 -0.35 -0.35 -0.34 -0.34 -0.34 -0.01 -0.01 -0.01 -0.01 0.13 0.13 0.13 0.13 0.23 0.23 0.23 0.96 0.96 0.96 0.96 0.96 1.72 1.72 1.72 1.72 1.72 2.01 2.01 2.01 2.01 2.01 2.06 2.06 2.06 2.70 2.70 2.70 2.70 2.77 2.77 2.77 2.83 3.06 3.06 3.06 3.07 3.07 3.07 3.07 3.68 3.68 3.68 5.21 5.25 5.25 5.25 5.25 5.26 5.36 5.36 5.36 5.36 5.47 5.47 5.47 5.47 5.47 5.95 5.95 5.95 5.95 6.05 6.05 6.05 6.08 6.08 6.08 6.11 6.11 6.12 6.29 6.30 6.30 6.39 6.39 6.40 6.40 6.55 6.55 6.55 6.95 6.95 6.95 6.95 6.95 7.38 7.38 7.38 7.38 7.38 7.39 7.39 7.39 7.39 7.39 7.45 7.45 7.45 7.55 7.79 7.79 7.79 7.90 7.90 7.90 7.90 7.90 7.92 7.92 7.92 7.95 7.95 7.95 7.95 7.95 8.07 8.07 8.07 8.08 8.22 8.22 8.22 8.22 8.31 8.36 8.36 8.36 8.52 8.52 8.52 8.52 8.52 8.75 8.75 8.75 8.75 8.77 8.78 8.78 8.78 9.10 9.11 9.11 9.11 9.11 9.56 9.56 9.56 9.56 9.56 9.67 9.67 9.67 9.71 9.71 9.71 9.71 10.03 10.03 10.03 10.11 10.11 10.11 10.11 10.11 10.15 10.15 10.15 10.30 10.30 10.30 10.43 10.43 10.43 10.43 10.45 10.45 10.45 10.58 10.58 10.58 10.58 10.58 10.79 10.79 10.79 10.79 10.82 10.82 10.82 11.07 11.07 11.07 11.07 11.33 11.33 11.33 11.33 11.33 11.64 11.64 11.64 11.64 11.64 11.69 11.70 11.70 12.07 12.07 12.07 12.07 12.07 12.12 12.12 12.12 12.12 12.18 12.18 12.18 12.31 12.32 12.32 12.54 13.11 13.12 13.12 13.12 13.12 13.47 13.47 13.47 13.47 13.80 13.80 13.80 14.26 14.26 14.26 14.26 14.26 14.63 14.64 14.64 14.67 14.67 14.67 14.68 14.68 14.81 14.81 14.81 14.81 14.97 15.11 15.11 15.11 15.12 15.16 15.16 15.16 15.16 15.16 15.22 15.22 15.23 15.23 15.25 15.25 15.25 15.34 15.34 15.34 15.34 15.79 15.79 15.79 15.79 15.79 16.24 16.24 16.24 16.24 16.92 16.93 16.93 16.93 16.93 17.02 17.02 17.02 17.14 17.14 17.14 17.14 17.15 17.43 17.43 17.43 17.98 17.99 17.99 18.75 18.75 18.75 19.03 19.03 19.03 19.03 19.03 19.07 19.07 19.07 19.07 19.22 19.22 19.22 19.28 19.57 19.57 19.57 20.52 20.53 20.53 20.53 20.53 20.98 20.99 20.99 20.99 20.99 21.00 21.56 21.56 21.56 21.56 21.62 21.62 21.62 21.63 21.63 21.73 21.73 21.73 22.68 22.69 22.69 22.87 22.87 22.87 23.08 23.08 23.08 23.08 23.18 23.18 23.19 23.79 23.79 23.80 24.43 24.43 24.44 24.44 24.44 24.45 24.46 24.46 24.46 24.69 24.69 24.69 24.93 24.93 24.93 24.93 24.93 25.41 25.41 25.41 26.06 26.06 26.06 26.06 26.06 26.23 26.23 26.23 26.37 26.37 26.37 26.78 26.78 26.78 26.79 26.79 26.79 26.79 26.88 26.88 26.89 26.89 26.89 27.25 27.25 27.25 27.25 27.67 27.68 27.68 28.37 28.63 28.63 28.63 28.63 28.63 28.76 28.76 28.76 28.77 28.77 29.48 29.48 29.48 29.48 29.48 29.96 29.97 29.97 29.97 30.27 30.27 30.27 30.35 30.35 30.35 30.56 30.56 30.57 30.57 30.57 30.84 30.84 30.84 31.07 31.07 31.07 31.07 31.43 31.43 31.43 31.43 31.70 31.70 31.70 31.70 31.70 31.81 31.81 31.81 31.81 31.82 31.90 31.91 31.91 32.03 32.03 32.03 32.04 32.95 32.95 32.95 33.02 33.02 33.02 33.02 33.47 33.47 33.47 33.71 33.71 33.71 33.71 33.71 33.99 33.99 33.99 33.99 33.99 34.13 34.13 34.13 34.13 34.25 34.25 34.25 34.41 34.41 34.41 34.63 34.63 34.63 34.63 34.80 34.80 34.80 34.80 34.80 34.81 34.81 34.82 34.82 35.09 35.09 35.09 35.09 35.10 35.77 35.77 35.77 35.86 35.86 35.86 35.86 35.87 36.95 36.96 36.96 36.97 36.97 36.98 36.98 37.32 37.32 37.32 37.42 37.42 37.42 37.43 37.43 38.11 38.11 38.11 38.11 38.11 38.22 38.22 38.23 38.30 38.30 38.30 38.42 38.42 38.42 38.49 38.49 38.49 38.50 38.69 38.69 38.69 38.69 38.69 38.71 39.47 39.47 39.47 39.48 39.48 39.67 39.67 39.68 39.73 39.73 39.73 39.91 39.91 39.91 39.91 40.12 40.12 40.12 40.29 40.29 40.29 40.30 40.30 40.33 40.33 40.33 40.33 40.91 40.91 40.91 41.90 41.90 41.90 41.90 42.14 42.14 42.14 42.15 42.75 42.75 42.75 43.01 43.01 43.01 43.01 43.01 43.83 43.83 43.84 44.18 44.18 44.19 44.37 44.37 44.37 44.38 44.38 44.38 44.39 44.39 44.39 44.39 44.97 44.97 44.97 44.97 46.08 46.08 46.09 46.09 46.09 46.13 46.13 46.13 46.25 46.25 46.26 46.26 46.26 46.48 46.48 46.48 46.48 47.03 47.03 47.03 47.29 47.29 47.29 47.29 47.38 47.39 47.39 47.42 47.42 47.42 47.42 47.42 47.50 47.50 47.51 47.51 47.51 47.61 47.61 47.61 47.61 48.70 48.70 48.70 48.84 48.84 48.84 48.84 48.84 49.53 49.53 49.53 49.53 49.53 49.68 49.68 49.68 49.69 49.71 49.72 49.72 49.72 50.22 51.13 51.13 51.13 51.32 51.33 51.33 51.39 51.39 51.39 51.39 51.39 51.95 51.95 51.95 51.96 51.96 52.78 52.78 52.78 53.25 53.26 53.26 53.26 53.26 53.86 53.86 53.86 53.94 53.94 53.94 53.94 54.44 54.44 54.45 54.45 54.45 54.89 54.89 54.90 54.90 55.25 55.25 55.25 55.26 55.26 55.66 55.66 55.66 55.92 55.92 55.92 55.93 55.94 55.94 55.94 56.49 (沒有全列出) 由于每個(gè)B原子貢獻(xiàn)3個(gè)價(jià)電子,所以B80共有240個(gè)價(jià)電子,每個(gè)軌道占據(jù)2個(gè)電子,則第119個(gè)軌道應(yīng)該是HOMO(ATK第一個(gè)軌道從0開始),第120個(gè)軌道應(yīng)該LUMO,這樣算得帶寬是0,而文獻(xiàn)給出的結(jié)果是1eV左右啊.請(qǐng)問原因在哪兒? |
銀蟲 (初入文壇)
金蟲 (著名寫手)
木蟲 (小有名氣)
銀蟲 (初入文壇)
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