Heavy periodane

被引：3

作者：

Azpiroz, Jon M. ^{[1
,2
]}

Moreno, Diego ^{[3
]}

Ramirez-Manzanares, Alonso ^{[4
]}

Ugalde, Jesus M. ^{[1
,2
]}

Angel Mendez-Rojas, Miguel ^{[5
]}

Merino, Gabriel ^{[6
]}

机构：

[1] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

[2] DIPC, Donostia San Sebastian 20080, Euskadi, Spain

[3] Univ Guanajuato, Dept Quim, Guanajuato, Mexico

[4] Univ Guanajuato, Dept Matemat, Guanajuato, Mexico

[5] Univ Americas Puebla, Dept Ciencias Quim Biol, Cholula, Mexico

[6] Ctr Invest & Estudios Avanzados, Dept Fis Aplicada, Unidad Merida, Merida 97310, Yucatan, Mexico

来源：

JOURNAL OF MOLECULAR MODELING | 2013年 / 19卷 / 05期

关键词：

Potential energy surface; Mindless chemistry; Stochastic search; Periodane; LOWEST-ENERGY STRUCTURES; AB-INITIO; GENETIC-ALGORITHM; GLOBAL OPTIMIZATION; STOCHASTIC SEARCH; CLUSTERS; LITHIUM; MINIMUM;

D O I：

10.1007/s00894-012-1553-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The potential energy surface of the hypothetical NaMgAlSiPSCl system (heavy periodane) is exhaustively analyzed via the gradient embedded genetic algorithm (GEGA) in combination with density functional theory (DFT) computations. The electronegativity differences among the elements in both the second and third rows of the periodic table indicate that low-energy heavy periodane structures are obtained when highly electronegative and electropositive elements are bound together, but the global minimum of the heavy periodane system is completely different to its second-row analog (LiBeBCNOF).

引用

页码：1953 / 1958

页数：6

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