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zhouzhongjunzzj金虫 (正式写手)
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[交流]
【求助】如何画spin density map （完毕）
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PHYSICAL REVIEW B 77, 035411 2008 这篇文献上有graphene nanoribbon spin density map 整个计算都是用GS做，我也想重复一下，但总不能做出和他相似的图。不知道哪位朋友会啊 谢谢 spin-polarized 怎么加上呢 "All the calculations presented in this work were carried out using the development version of the GAUSSIAN suite of programs.30 Spin-polarized ground state calculations were performed using the local spin density approximation,31 the semilocal gradient corrected functional of Perdew, Burke, and Ernzerhof31–33 PBE, and the screened exchange hybrid density functional due to Heyd, Scuseria, and Ernzerhof HSE06,31,34–36 which has been tested in a wide variety of materials and has been shown to accurately reproduce experimental band gaps37,38 and first and second optical excitation energies in metallic and semiconducting single walled CNTs.39,40 The inclusion of shortrange exact exchange in the HSE06 functional makes it suitable to treat electronic localization effects41–45 which are known to be important in this type of materials.3–9,16,20,21,46–54 This is further supported by the good agreement which was recently obtained between predicted band gaps15 of narrow nanoribbons and measured values.17 To obtain a reliable ordering of the different magnetization states, we find it important to relax the geometry of the finite GNRs for each spin polarization. Therefore, unless otherwise stated, all reported electronic properties are given for fully optimized structures for each approximate functional using the polarized 6-31G** Gaussian basis set.55 It should be noted that since our calculations are performed within a single determinantal framework, we can determine only the total spin vector projection along a given axis ms and not the total spin." [ Last edited by zhouzhongjunzzj on 2010-1-24 at 13:14 ] |
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2楼2010-01-24 16:26:29
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