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Copyright of Journal of Guangxi Normal University - Natural Science Edition is the property of Gai Kan Bian Wei Hui and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In order to explore the stability of cluster NiPS3 and the mechanism of isomerization transformation, in this paper, density functional theory was used to optimize the initial configuration of cluster NiPS3 and calculate the isomerization under the quantum chemistry calculation level of B3LYP/def2-tzvp. Ten optimal configurations and seven isomerization transformation types were obtained. Based on the thermodynamics and kinetics of chemical reactions, the following conclusions are drawn: the isomerization transformation of cluster NiPS3 depends on the bonding and bonded breaking between non-metal and non-metal. The greater the difference between the stability of reactants and products, the more thorough the reaction. Except reaction 2(2)→1(4), other isomerization reactions are more spontaneous at low temperature. The isomerization reaction tends to proceed in the forward direction, that is to say, the higher energy configuration is easier to convert to the lower energy configuration. Configurational 1(2), configurational 2(2) and configurational 1(4) are the final products of cluster NiPS3 isomerization, and could be given priority in the research, development and production of related materials. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Materials Science & Engineering (1673-2812) is the property of Journal of Materials Science & Engineering Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Guangxi Normal University - Natural Science Edition is the property of Gai Kan Bian Wei Hui and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Guangxi Normal University - Natural Science Edition is the property of Gai Kan Bian Wei Hui and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)