团簇Co_3NiB_2的成键分析与电子性质
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摘要
采用密度泛函理论方法,对团簇Co_3NiB_2在B3LYP/Lan12dz水平下优化后得到的12种稳定构型的成键和电子性质两方面进行分析,得到以下结论:团簇Co_3NiB_2优化构型中各成键的成键强度由大到小为:金属与非金属之间成键>金属之间成键>非金属之间成键;各成键对团簇Co_3NiB_2稳定性贡献由大到小为:金属与非金属之间成键>金属之间成键>非金属之间成键;单帽四棱锥构型的电子主要是由Ni原子流向Co原子;单帽三角双锥与四棱双锥构型的电子均由B原子流向Co原子和Ni原子;在五棱锥构型中,电子由Co原子和Ni原子流向B原子。
In the present work,bonding and electronic properties are analyzed for 12 stable configurations of cluster Co_3NiB_2 obtained by using density functional theory(DFT) method at B3 LYP/Lan12 dz level. The following conclusions are drawn from the analysis results. The strength of each bond in the optimized configurations of cluster Co_3NiB_2 is found in the following order:bonding between metallic and nonmetallic atoms >bonding between metallic atoms > bonding between nonmetallic atoms. The contribution of each bond to the stability of cluster Co_3NiB_2 is in the order of:bonding between metallic and nonmetallic atoms > bonding between metallic atoms > bonding between nonmetallic atoms. The electrons inside a single cap quadripyramid configuration mainly flow from Ni atoms to Co atoms,and those inside a single cap triangular bipyramid configuration and a four prism bipyramid are all flowing from B atoms to Co and Ni atoms. In a pentagonal pyramid configuration,electrons flow from Co and Ni atoms to B atoms.
In the present work,bonding and electronic properties are analyzed for 12 stable configurations of cluster Co_3NiB_2 obtained by using density functional theory(DFT) method at B3 LYP/Lan12 dz level. The following conclusions are drawn from the analysis results. The strength of each bond in the optimized configurations of cluster Co_3NiB_2 is found in the following order:bonding between metallic and nonmetallic atoms >bonding between metallic atoms > bonding between nonmetallic atoms. The contribution of each bond to the stability of cluster Co_3NiB_2 is in the order of:bonding between metallic and nonmetallic atoms > bonding between metallic atoms > bonding between nonmetallic atoms. The electrons inside a single cap quadripyramid configuration mainly flow from Ni atoms to Co atoms,and those inside a single cap triangular bipyramid configuration and a four prism bipyramid are all flowing from B atoms to Co and Ni atoms. In a pentagonal pyramid configuration,electrons flow from Co and Ni atoms to B atoms.
引文
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[3]ZHANG R,WANG X,YU S,et al.Ternary NiCo2Px Nanowires as pH-universal electrocatalysts for highly efficient hydrogen evolution reaction[J].Advanced Materials,2017,29(9):1-6
[4]ZHU Q,QIU B,DU M,et al.Nickel boride Co-catalyst boosting efficient photocatalytic hydrogen evolution reaction[J].Industrial&Engineering Chemistry Research,2018,57(24):8125-8130.
[5]MOHAMMADI R,TURNER C L,XIE M,et al.Enhancing the hardness of superhard transition-metal borides:molybdenum-doped tungsten tetraboride[J].Chemistry of Materials,2016,28(2):632-637.
[6]SATHISHKUMAR A,KUMAR M A,PRABU D V,et al.Investigation of wear behaviour properties of electroless Ni-Co-P ternary alloy coating[J].International Journal of Scientific Research in Science,Engineering and Technology,2017,3(1):16-22.
[7]CUI C,BAI L,LIU S,et al.Ti5Si3/b-Ti nano-core-shell structure toughened glassy Ti alloy matrix biocomposites[J].RSC Advances,2015,5(11):8355-8361.
[8]SEGRETO T,CAGGIANO A,KARAM S,et al.Vibration sensor monitoring of Nickel-Titanium alloy turning for machinability evaluation[J].Sensors,2017,17(12):2885-2900.
[9]TIAN D,LI K,WEI Y,et al.DFT insights into oxygen vacancy formation and CH4activation over CeO2surfaces modified by transition metals(Fe,Co and Ni)[J].Physical Chemistry Chemical Physics,2018,20(17):11912-11929.
[10]XU N,CAO G,CHEN Z,et al.Cobalt nickel boride as an active electrocatalyst for water splitting[J].Journal of Materials Chemistry,2017,5(24):12379-12384.
[11]GUO H,ZHANG H,ZHANG L,et al.Selective hydrogenation of furfural to furfuryl alcohol over acid-activated attapulgite-supported NiCoB amorphous alloy Catalyst[J].Industrial&Engineering Chemistry Research,2018,57(2):498-511.
[12]YU X.Hyperbolic multi-topology and the basic principle in quantum mechanics[J].Advances in Applied Clifford Algebras,1999,9(1):109-118.
[13]HAY P J.Gaussian basis sets for molecular calculations.The representation of 3d orbitals in transition-metal atoms[J].The Journal of Chemical Physics,1977,66(10):4377-4384.
[14]HAY P J,Wadt W R.Ab initio effective core potentials for molecular calculations.Potentials for the transition metal atoms Sc to Hg[J].The Journal of chemical physics,1985,82(1):270-283.
[15]NOURY S,COLONNA F,SAVIN A,et al.Analysis of the delocalization in the topological theory of chemical bond[J].Journal of Molecular Structure,1998,450(1):59-68.