扶手椅型碳纳米管数据

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1、建立碳纳米管的一些数据手性矢量：=手性角：θ==周长：L=半径：R=当建立扶手椅型碳纳米管模型时此时m=nθ==0.61879441874128906546942007199234参考朱宏伟、吴德海、徐才录编写的《碳纳米管》页知，确定扶手椅型碳纳米管的n的取值范围（n=8~11）大部分的他纳米管的直径在1.16nm~1.6nm之间，而直径在1.2nm~1.4nm之间的碳纳米管最多此模型中取n=92R=1.2375888374825781309388401439847第一圈碳原子的角、坐标α=6.6818β=13.4559坐标为：节点号角度θxyz16.68180.614

2、5913565850.0719999796856233.59360.51544526220.3423780283973346.95720.4223547219550.452242215528473.8690.1719224034260.594431846273587.23260.0298763003670.618072762176114.1444-0.2531102562200.564660721907127.508-0.376766716670.4908700172888154.4198-0.558141297870.2671793859479167.7834-0.6

3、0478158840.130941830210194.6952-0.598553039556-0.156973856111208.0588-0.546064621618-0.291066936712234.9706-0.35518594795-0.50670452439213248.3342-0.22845400460-0.57507851676514275.2460.0565776720-0.6162024827015288.60960.19746850225666-0.58644072416315.52140.44151736046-0.43355386417328

4、.8850.529769596345-0.319766645318355.79680.617130100160-0.0453538547由于在建立模型时，软件的分辨率有限，故要对所得数据进行一定的简化，满足软件的要求，现对数据做以下简化，保留三位小数节点号角度X(m)Y(m)Z(m)16.68186.15E-0107.2E-0110233.59365.15E-0103.42E-0100346.95724.22E-0104.52E-0100473.8691.72E-0105.94E-0100587.23263.0E-0116.18E-01006114.1444-2.53E

5、-0105.65E-01007127.508-3.77E-0104.91E-01008154.4198-5.58E-0102.67E-01009167.7834-6.05E-0101.31E-010010194.6952-5.99E-010-1.57E-010011208.0588-5.46E-010-2.91E-010012234.9706-3.55E-010-5.07E-010013248.3342-2.28E-010-5.75E-010014275.2465.7E-011-6.16E-010015288.60961.97E-010-5.86E-010016315.

6、52144.42E-010-4.34E-010017328.8855.30E-010-3.20E-010018355.79686.17E-010-4.5E-0110角度误差的计算：()=18α+18β=6.6818*18+13.4559*18=362.4786故角的误差率为：0.6885%第二圈碳原子的角度、坐标α=6.6818β=13.4559坐标节点号角度XYZ1913.45590.6018080868100.14399152510.124707658144952026.81950.552232135910.2791884681250.124707658144952

7、153.73130.3660619602157910.498903972670.124707658144952267.09490.240838466483000.5700029523830.124707658144952394.0067-0.043237100063230.617282014837540.1247076581449524107.3703-0.184738666248820.590574430411930.1247076581449525134.2821-0.432037101779680.443001665176980.1