Vibrational Fingerprints of Low-Lying PtnP2n (n=1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

Jedidi Abdesslem; Li Rui; Fornasiero Paolo; Cavallo Luigi; Carbonniere Philippe

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Vibrational Fingerprints of Low-Lying PtnP2n (n=1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

机译：低密度PtnP2n（n = 1-5）团簇结构的振动指纹图基于密度泛函理论势能面的全局优化

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Vibrational fingerprints of small PtnP2n (n = 1-5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

机译：小型PtnP2n（n = 1-5）簇的振动指纹是根据其低层结构计算得出的，该低层结构是使用GSAM代码对DFT势能面进行全球勘探而得出的。根据PtP2种类的CCSD（T）波数和Pt2P4结构的CCSD相对能量，评估了五种DFT方法。报告发现了八个首个PtnP2n异构体。振动计算揭示：（i）由于非常弱的机械和电气非谐性，因此没有由泛音或组合带产生的清晰特征;（ii）与PtnP2n结构中不同PP键合情况相关的一些重要且反复出现的振动指纹。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第48期|共8页
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Jedidi Abdesslem; Li Rui; Fornasiero Paolo; Cavallo Luigi; Carbonniere Philippe;
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1. Vibrational Fingerprints of Low-Lying PtnP2n (n=1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces [J] . Jedidi Abdesslem, Li Rui, Fornasiero Paolo, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第48期

机译：低密度PtnP2n（n = 1-5）团簇结构的振动指纹图基于密度泛函理论势能面的全局优化
2. Global Structure Optimization of Pt Clusters Based on the Modified Empirical Potentials, Calibrated using Density Functional Theory [J] . Ignatov Stanislav K., Razuvaev Alexey G., Loginova Anastasiia S., The journal of physical chemistry, C. Nanomaterials and interfaces . 2019,第47期

机译：基于改进的经验电位的PT簇全局结构优化，采用密度函数理论校准
3. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Si_n (n=3,15)as a test case [J] . Remi Marchal, Philippe Carbonniere, Claude Pouchan The Journal of Chemical Physics . 2009,第11期

机译：用于基于密度泛函理论的势能面研究团簇的低位异构体的最小探索的全局搜索算法：以Si_n（n = 3,15）为例
4. Density Functional Theory Study of Gd_No_3 (n=1-5) Clusters [C] . Lin Xu, ZongLin Liu, HongKuan Yuan International Conference on Advances in Mechanics Engineering . 2012

机译：GD_NO_3（n = 1-5）集群的密度功能理论研究
5. APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED COMPOSITE EFFECTIVE POTENTIAL AND SIMPLE GRADIENT EXPANSIONS OF THE KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS. [D] . MOBAREK, OWAISH HARBI M. 1984

机译：使用优化的复合有效势和动能及交换能密度函数的简单梯度展开来逼近密度泛函理论。
6. Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces [O] . Andrea Zen, Delyan Zhelyazov, Leonardo Guidoni -1

机译：优化结构和振动性质的错误影响势能面
7. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces [O] . Jedidi, A., Li, R., Fornasiero, P., 2015

机译：低密度PtnP2n（n = 1-5）团簇结构的振动指纹图基于密度泛函理论势能面的全局优化

Vibrational Fingerprints of Low-Lying PtnP2n (n=1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

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