Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon

Takagi, Makito; Taketsugu, Tetsuya; Kino, Hiori; Tateyama, Yoshitaka; Terakura, Kiyoyuki; Maeda, Satoshi

doi:10.1103/physrevb.95.184110

Cited by 27 publications

(31 citation statements)

References 104 publications

(53 reference statements)

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“…It is also noted that the periodic boundary conditions (PBCs) option is not available in GRRM17. Development of the PBCs options for AFIR is under progress toward its application to crystals and interfaces, and the options will be available in the next update.…”

Section: Discussionmentioning

confidence: 99%

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

et al. 2017

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This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC‐AFIR), single‐component algorithm (SC‐AFIR), and double‐sphere algorithm (DS‐AFIR), are available, where the MC‐AFIR was the only algorithm which has been available in the previous 2014 version. The MC‐AFIR does automated sampling of reaction pathways between two or more reactant molecules. The SC‐AFIR performs automated generation of global or semiglobal reaction path network. The DS‐AFIR finds a single path between given two structures. Exploration of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described. A code termed SAFIRE will also be available, as a visualization software for complicated reaction path networks. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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Section: Discussionmentioning

confidence: 99%

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

et al. 2017

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“…To the best of our knowledge, most of the pre- viously proposed large-size carbon crystals are generated by special techniques, such as segment recombination 41,42,44 and topological analysis 69,70 . Very recently, a systematic enumeration of carbon crystals with up to eight atoms per unit cell has been achieved through the artificial force induced reaction method (AFIR) 67 . The work suggests the construction of new quotient graphs from known equal-sized quotient graphs, thereby generating new crystals from known crystal structures.…”

Section: A Relation Between Crystal Structure and Quotient Graphmentioning

confidence: 99%

“…The number of potential carbon crystal structures increases rapidly [63][64][65][66] . In a very recent article, a large number of three-dimensional C 8 carbon crystals 67 were proposed and it was noted that there are at least 460 articles concerning carbon structures in the literature.…”

Section: Introductionmentioning

confidence: 99%

Stochastic generation of complex crystal structures combining group and graph theory with application to carbon

et al. 2018

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A method is introduced to stochastically generate crystal structures with defined structural characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a random strategy combined with space group and graph theory. Our algorithm enables the search for large-size and complex crystal structures with a specified connectivity, such as threefold sp 2 carbons, four-fold sp 3 carbons, as well as mixed sp 2-sp 3 carbons. To demonstrate the method we randomly construct initial structures adhering to space groups from No.75 to No.230 and a range of lattice constants, and we identify 281 new sp 3 carbon crystals. First-principles optimization of these structures show that most of them are dynamically and mechanically stable and are energetically comparable to those previously proposed. Some of the new structures can be considered as candidates to explain the experimental cold compression of graphite.

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“…Carbon structures have been intensively studied, and a comprehensive review about various forms of carbon structures was published in 2015 . Theoretical studies concerning low‐lying crystal structures have been also recently reviewed . Therefore, we will focus only on our recent findings of a new class of carbon structures, which include four‐membered rings as a key unit .…”

Section: Introductionmentioning

confidence: 99%

Exploration of Carbon Allotropes with Four‐membered Ring Structures on Quantum Chemical Potential Energy Surfaces

et al. 2018

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The existence of a new carbon allotrope family with four‐membered rings as a key unit has been recently predicted with quantum chemical calculations. This family includes carbon allotropes in prism‐, polymerized prism‐, sheet‐, tube‐, and wavy‐forms. An atypical bond property has been observed in this series of carbon structures, which differs from the typical sp3, sp2, and sp hybridizations. The lowest energy barrier from some of the equilibrium states of the carbon structures has been determined with the SHS‐ADDF (scaled‐hypersphere‐search combined with the anharmonic downward distortion following) method within the GRRM software program package. The height of the barriers indicates that the well is deep enough for the carbon structures to exist. This class of carbon allotropes is expected to be energy‐reservoirs with extra energy of 100–350 kJ mol−1 per one carbon atom. This article presents the structures, energies and reactivity of the carbon allotropes with four‐membered ring structures as well as the background of the findings in the context of the global exploration of potential energy surfaces. © 2018 Wiley Periodicals, Inc.

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Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon

Cited by 27 publications

References 104 publications

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

Stochastic generation of complex crystal structures combining group and graph theory with application to carbon

Exploration of Carbon Allotropes with Four‐membered Ring Structures on Quantum Chemical Potential Energy Surfaces

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