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An improved structural model for cellulose Ⅱ

机译:纤维素Ⅱ的改进结构模型

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摘要

A sample of cellulose Ⅱ, prepared by deacetylation of cellulose acetate, has permitted more precise determination of the unit-cell parameters by the Rietveld method. Cellulose Ⅱ is monoclinic, with space group P2_1 c-axis unique (or P112_1,) (No. 4) and refined unit-cell parameters a = 8.076(13), b =9.144(10), c= 10.386(20) A, γ= 117.00(8)°, and V=683.5(18) A~3. A density functional geometry optimization using these fixed unit-cell parameters has resulted in an improved structural model for cellulose Ⅱ. A powder pattern calculated from this new model has been submitted to the ICDD for inclusion in future releases of the Powder Diffraction File.
机译:通过醋酸纤维素的脱乙酰作用制备的纤维素Ⅱ样品,可以通过Rietveld方法更精确地测定晶胞参数。纤维素Ⅱ是单斜晶系,具有唯一的空间组P2_1 c轴(或P112_1,)(第4号),并且细化的晶胞参数a = 8.076(13),b = 9.144(10),c = 10.386(20)A ,γ= 117.00(8)°,V = 683.5(18)A〜3。利用这些固定的晶胞参数进行密度泛函几何优化,改进了纤维素Ⅱ的结构模型。从该新模型计算出的粉末图案已提交给ICDD,以包含在粉末衍射文件的未来版本中。

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