甲烷晶体的晶格能和弹性性质: 不同方法及泛函的评估

引用本文: 郑朝阳, 赵纪军. 甲烷晶体的晶格能和弹性性质: 不同方法及泛函的评估[J]. 物理化学学报, 2012, 28(08): 1809-1814. doi: 10.3866/PKU.WHXB201205242 shu

Citation: ZHENG Zhao-Yang, ZHAO Ji-Jun. Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1809-1814. doi: 10.3866/PKU.WHXB201205242 shu

甲烷晶体的晶格能和弹性性质: 不同方法及泛函的评估

郑朝阳 ,
赵纪军

基金项目:
国家自然科学基金(11174045) (11174045)

中央高校基本科研业务费(DUT12YQ05)资助项目 (DUT12YQ05)

摘要:

通过对甲烷晶体进行结构、晶格能和弹性特性的研究, 评估了不包含和包含色散能量修正的密度泛函理论的性能. 我们分别利用不包含色散能量修正的密度泛函理论(DFT) (包含不同的标准泛函和杂化泛函)和包含色散能量修正的密度泛函理论(DFT-D)计算了甲烷晶体特性, 并与实验作对比. 尽管DFT-D 与传统密度泛函理论及杂化密度泛函理论相比, 修正了甲烷晶体中的范德华(vdW)相互作用, 但是一些修正方案过分修正了这种相互作用. 因此, 人们在使用DFT-D方法时务必谨慎.

关键词:

English

Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals

1.
School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China
Received Date: 26 March 2012
Available Online: 10 July 2012
Fund Project:
国家自然科学基金(11174045)

中央高校基本科研业务费(DUT12YQ05)资助项目

Abstract:

The performance of density functional theory (DFT) with and without dispersion energy correction for describing van der Waals (vdW) systems is evaluated by calculating the crystal structure, lattice energy, and elastic properties of solid methane. The results obtained from DFT with different exchange-correlation functionals (including some hybrid functionals) and from DFT with dispersion energy correction (DFT-D) methods are compared with experimental values. Although the DFT-D methods typically perform better than the standard and hybrid DFT functionals, some of them overcorrect the vdW interaction in solid methane. Thus, one must be cautious when using DFT-D methods.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

甲烷晶体的晶格能和弹性性质: 不同方法及泛函的评估

English

Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

甲烷晶体的晶格能和弹性性质: 不同方法及泛函的评估

English

Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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