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168yjh

铜虫 (小有名气)

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[求助] 【求助】中译英一小段（物理化学类）

请勿采用软件简单翻译！！！

采用扶手型与锯齿型碳纳米管C（5,5），C(9,0)模型来研究C@BNNT 体系, 且内管与外管采用同一类型管，且为相同重复单元，以保证相同管长匹配。扶手型与锯齿型C@BNNT分别采用8个与4个基本重复单元，其管长分别为1.968nm,1.704nm。内外管的两头均用氢原子饱和, 模型构建如图1. 本研究中, 不同直径的BN(n,n)纳米管(n=7~15)与C(5,5)管形成扶手型C@BNNT 体系, 不同直径的BN(m,0)纳米管(n=14~22)与C(9,0)管形成锯齿型C@BNNT体系，对C@BNNT及其内外管分别进行结构优化。通过结构优化, 确定其稳定的几何构型, 寻求最适合C(5,5)和C(9,0)管的BN纳米管。具有代表性的几种Structure of optimized C(5,5)@BN(n, n) and C(9,0)@BN(m, 0)如图2所示。结构优化及电子属性计算使用基于密度泛函理论(DFT)的DMol3 程序【34，35】, 交换相关势的处理采用广义梯度近似下的PW91【36】函数, 芯电子用有效核势(ECP)进行处理, 轨道占据参数Smearing取0.0005 a.u.. 结合Universal Forcefield理论【37，38】对其优化结构能量进行了计算。整个计算主要通过Materials Studio软件模拟实现。

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jmxnqred

新虫 (小有名气)

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【答案】应助回帖

wypward(金币+1):欢迎新虫，谢谢参与 2010-06-07 20:09:27
zhuimengren639(金币-1):经过验证，虫友的译文是通过http://dict.cn/fy/翻译的，以后还请虫友在结合翻译软件的基础上自己优化一下，谢谢合作！ 2010-06-12 21:21:56

Using armrest and zigzag carbon nanotubes 5,5 (C) (8), C C model to study BNNT @ tube system, and with the same type of the tube, and repeat units for the same length, in order to ensure the same match. Type C with serrate type armrest BNNT @ respectively by means of eight and four basic repeat units, the length 1.968 respectively, 1.704 nm nm. Both inside and outside of the tube with hydrogen atoms are saturated, model building is shown in figure 1 of this research, the diameter of BN (n, n) nanotubes (n = 7-15) and C (5,5) tube forming type C @ BNNT system armrest, diameter, 0) (m BN nantubes (n = 14 to 22) and C (8) tube forming zigzag C BNNT @ system for its internal and external tube BNNT @ C structural optimization respectively. Through the structural optimization, and determine its stable geometrical configuration, seek the most suitable 5,5 (C) and C (8) of BN nanotubes. The benefit of several representative 5,5 (C) operator @ BN (n, n) and C (8) @ BN (m, 0) are shown in figure 2. Structure optimization and the use of electronic properties calculation based on density functional theory (DFT), DMol3 34,35 "program for potential treatment using generalized gradient approximation of the 36] function, PW91 core with effective nuclear power electronics (ECP) for processing, rail occupy Smearing 0.0005 a.u.. Take parameters, Combining the Forcefield 37,38 Universal theory of its energy structure optimization) were calculated. The main Materials through calculation software simulation Studio.