Complexity Parameters for Molecular Solids

被引：18

作者：

Banaru, Alexander M. ^{[1
,2
]}

Aksenov, Sergey M. ^{[2
,3
]}

Krivovichev, Sergey V. ^{[4
,5
]}

机构：

[1] Moscow MV Lomonosov State Univ, Fac Chem, Vorobievy Hills, Moscow 119991, Russia

[2] Russian Acad Sci, Kola Sci Ctr, Lab Nat Inspired Technol & Environm Safety Arctic, 14 Fersman St, Apatity 184209, Russia

[3] Russian Acad Sci, Kola Sci Ctr, Geol Inst, 14 Fersman St, Apatity 184209, Russia

[4] Russian Acad Sci, Kola Sci Ctr, Nanomat Res Ctr, 14 Fersman St, Apatity 184209, Russia

[5] St Petersburg State Univ, Inst Earth Sci, Dept Crystallog, Univ Emb 7-9, St Petersburg 199034, Russia

来源：

SYMMETRY-BASEL | 2021年 / 13卷 / 08期

基金：

俄罗斯科学基金会;

关键词：

information measure; complexity; crystal structure; crystallographic net; coordination number; CRYSTAL-STRUCTURES; CONFIGURATIONAL ENTROPY; SYMMETRY; REFINEMENT; DATABASE;

D O I：

10.3390/sym13081399

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (H-molNet, H-molNet,H-tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.

引用

页数：12

共 43 条

[1]

[Anonymous], IUCR ONLINE DICT CRY

[2]

[Anonymous], SAMARA TOPOLOGICAL D

[3]

Banaru A.M., 2018, URAL GEOL J, V3, P84

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