Predicting novel atomic structure of the lowest-energy FenP13-n (n=0-13) clusters: A new parameter for characterizing chemical stability
Yuanqi Jiang(蒋元祺)1,† and Ping Peng(彭平)2
1 College of Physics&Electronic Information, Nanchang Normal University, Nanchang 330032, China; 2 School of Material Science&Engineering, Hunan University, Changsha 410082, China
Abstract A series of novel atomic structure of lowest-energy FeP (-13) clusters via density functional theory (DFT) calculations and an unbiased structure search using Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) code. Our research results show that the global minimum geometry structure of neutral FeP (-6) clusters tend to form cage structures but the lowest-energy FeP (-13) clusters are gradually evolution from a cage structure to a chain shape geometric structure. Their geometric structure should responsible for the raise of binding energy from FeP to P clusters rather than chemical components. This is completely different from a linear relation of the binding energy with chemical components in our previous research for CuZr (-10) clusters (J. Mol. Liq. 343 117603 (2021)). Hence, in order to characterize the global chemical stability of target cluster, we proposed a new parameter () that the chemical hardness of isolated cluster is used to be divided by its electronegativity. One of the biggest advantages of this parameter is successful coupling the ability of a resistance to redistribution of electrons and the ability to attract electrons from other system (such as atom, molecular or metallic clusters). Moreover, it is found that the P cluster shows typical insulator characteristics but the FeP shows typical conductor characteristics, which phenomena can be attributed to the remarkable delocalized and localized electrons in FeP and P, respectively. In terms of nearly-free-electron mode, we also found that the number of electrons on Femi level () are obviously tended to toward a lower value when Fe was replaced gradually with P from Fe to P, and a non-magnetic can be observed in Fe, FeP, FeP, and P that mainly because their perfect symmetrical between spin-up and spin-down of density of states of electrons.
(Electronic structure and bonding characteristics)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 52263025 and 51871096), the Scientific Research Project of the Education Department of Jiangxi Province, China (Grant Nos. GJJ2202021 and GJJ2202011), the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20202BAB204004 and 20171BAB216001), and the Qinglan Scholars Program and Scientific Research Project (Grant No. 22XJSK04) of Nanchang Normal University.
Yuanqi Jiang(蒋元祺) and Ping Peng(彭平) Predicting novel atomic structure of the lowest-energy FenP13-n (n=0-13) clusters: A new parameter for characterizing chemical stability 2023 Chin. Phys. B 32 047102
[1] Jena P and Sun Q 2018 Chem. Rev.118 5755 [2] Zhao J, Du Q, Zhou S and Kumar V 2020 Chem. Rev.120 9021 [3] Lee M S and Kanhere D G 2007 Phys. Rev. B.75 125427 [4] Sosso G C, Chen J, Cox S J, Fitzner M, Pedevilla P and Zen A 2016 Chem. Rev.116 7078 [5] He Y, Yi P and Falk M 2019 Phys. Rev. Lett.122 035501 [6] Cheng Y and Ma E 2011 Prog. Mater. Sci.56 379 [7] Lv J, Wang Y, Zhu L and Ma Y 2012 J. Chem. Phys.137 084104 [8] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B.82 094116 [9] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun.183 2063 [10] Zhang J, Liu H, Ma Y and Chen C 2022 Natl. Sci. Rev.9 nwab168 [11] Sun Y, Liu H and Ma Y 2021 Acta. Phys. Sin.70 017407 (in Chinese) [12] Sun Y, Lv J, Xie Y, Liu H and Ma Y 2019 Phys. Rev. Lett.123 097001 [13] Cui W W and Li Y W 2019 Chin. Phys. B28 107104 [14] Jiang Y Q and Peng P 2020 Chin. Phys. B.29 046105 [15] Jiang Y Q, Peng P, Wen D D, Han S C and Hou Z Y 2015 Comp. Mater. Sci.99 156 [16] Jiang Y, Lv J, He W and Peng P 2021 J. Mol. Liq.343 117603 [17] Shi J, Cui W, Hao J, Xu M, Wang X and Li Y 2020 Nat. Commun.11 3164 [18] Delley B 1990 J. Chem. Phys.92 508 [19] Delley B 2000 J. Chem. Phys.113 7756 [20] Ernzerhof M and Scuseria G E 1999 J. Chem. Phys.110 5029 [21] John P, Perdew K B and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [22] Bobadova-Parvanova P, Jackson K A, Srinivas S and Horoi M 2002 Phys. Rev. B66 195402 [23] Pearson R G 1986 Proc. Nati. Acad. Sci.83 8440 [24] Parr R G and Zhou Z 1993 Acc. Chem. Res.26 256 [25] Pearson R G 2005 J. Chem. Sci.117 369 [26] Nagel S R and Tauc J 1975 Phys. Rev. Lett.35 380 [27] Li Ji, Cheng X and Zhang H 2022 Chin. Phys. B31 097101 [28] Fu C, Huang J, Jiang Y and Li H 2022 J. Phys. Chem. Lett.13 6644 [29] Mulliken R S 1955 J. Chem. Phys.23 1841 [30] Segall M D, Shah R, Pickard C J and Payne M C 1996 Phys. Rev. B54 16317
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
