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Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-11-06 00:00:00 , DOI: 10.1021/acs.jpca.8b07410 Doyl Dickel 1 , Steven R. Gwaltney 2 , Sungkwang Mun 1 , Michael I. Baskes 3, 4, 5, 6 , Mark F. Horstemeyer 1, 7
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-11-06 00:00:00 , DOI: 10.1021/acs.jpca.8b07410 Doyl Dickel 1 , Steven R. Gwaltney 2 , Sungkwang Mun 1 , Michael I. Baskes 3, 4, 5, 6 , Mark F. Horstemeyer 1, 7
Affiliation
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An interatomic potential for sulfur has been developed using the bond order addition to the modified embedded-atom method (MEAM-BO). In order to correctly model the interaction between molecules, dispersion forces have been included via the DFT-D3 modification. It is demonstrated that this semiempirical classical potential correctly reproduces the behavior of the S2 dimer, various cyclic sulfur rings, the molecular solids α-, β-, and γ-sulfur, and a number of theoretical, high symmetry sulfur structures. This potential will serve as a useful tool in the atomistic modeling of sulfur and, ultimately, in the modeling of sulfur containing organic compounds using this updated MEAM-BO formalism.
中文翻译：
色散校正的改进嵌入原子方法硫的键序原子间势
使用改进的嵌入原子方法（MEAM-BO）的键序加成法已经开发出硫的原子间势。为了正确地模拟分子之间的相互作用，通过DFT-D3修饰已包括了分散力。证明了这种半经验经典势能正确地再现了S 2二聚体，各种环状硫环，分子固体α-，β-和γ-硫以及许多理论上高度对称的硫结构的行为。这种潜力将成为硫原子建模的最终工具，并最终使用此更新的MEAM-BO形式主义建模含硫有机化合物的有用工具。
更新日期：2018-11-06
中文翻译：
色散校正的改进嵌入原子方法硫的键序原子间势
使用改进的嵌入原子方法（MEAM-BO）的键序加成法已经开发出硫的原子间势。为了正确地模拟分子之间的相互作用，通过DFT-D3修饰已包括了分散力。证明了这种半经验经典势能正确地再现了S 2二聚体，各种环状硫环，分子固体α-，β-和γ-硫以及许多理论上高度对称的硫结构的行为。这种潜力将成为硫原子建模的最终工具，并最终使用此更新的MEAM-BO形式主义建模含硫有机化合物的有用工具。
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