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B_(111),B_(112),_(B113),and B_(114):The most stable core-shell borospherenes with an icosahedral B_(12) core at the center exhibiting superatomic behaviors

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Nano Research 2021年第12期14卷 4719-4724页

作者： Min Zhang Hai-Gang Lu si-dian li Institute of Molecular Science Shanxi UniversityTaiyuan030006China

Boron allotropes are known to be predominately constructed by icosahedral B_(12) cages,while icosahedral-B_(12) stuffing proves to effectively improve the stability of fullerene-like boron nanoclusters in the size range between B_(98)–B_(102).However,the thermodynamically most stable core-shell borospherenes with a B_(12) icosahedron at the center still remains *** on the structural motif of D5h C_(70) and extensive first-principles theory calculations,we predict herein the high-symmetry C5v B111+(3)which satisfies the Wade’s n+1 and n+2 skeletal electron counting rules exactly and the approximately electron sufficient Cs B_(111)(4),Cs B_(112)(5),Cs B_(113)(6),and Cs B_(114)(7)which are the most stable neutral core-shell borospherenes with a B_(12) icosahedron at the center reported to date in the size range between B_(68)–B_(130),with Cs B112(5)being the thermodynamically most favorite species in the *** orbital and bonding analyses indicate that these spherically aromatic species all contain a negatively charged icosahedral B_(122)−core at the center which exhibits typical superatomic behaviors in the electronic configuration of 1S21P61D101F8,with its dangling valences saturated by twelve radial B-B 2c-2eσbonds between the B_(12) inner core and the B_(70) outer *** infrared(IR)and Raman spectra of the concerned species are computationally simulated to facilitate their future characterizations.

关键词： first-principles theory borospherenes structures bonding superatomic behaviors spherical aromaticity

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Prediction of freestanding semiconducting bilayer borophenes

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Nano Research 2022年第6期15卷 5752-5757页

作者： Yuan-Yuan Ma Xiao-Yun Zhao Wenyan Zan Yuewen Mu Zhuhua Zhang si-dian li Institute of Molecular Science Shanxi UniversityTaiyuan 030006China Fenyang College of Shanxi Medical University Fenyang 032200China Department of Applied Chemistry Yuncheng UniversityYuncheng 044000China State Key Laboratory of Mechanics and Control of Mechanical Structures and Key Laboratory for Intelligent Nano Materials and Devices of Ministry of EducationNanjing University of Aeronautics and AstronauticsNanjing 210016China

Supported bilayerα-borophene(BL-αborophene)on Ag(111)substrate has been synthesized in recent *** on the experimentally observed quasi-planar C_(6v)B_(36)(1),its monolayer assemblyα^(+)-borophene B_(11)(P6/mmm)(2),and extensive global minimum searches augmented with density functional theory calculations,we predict herein freestanding BL-α^(+)borophenes B_(22)(Cmmm)(3)and B_(22)(C2/m)(4)which,as the most stable BL borophenes reported to date,are composed of interwoven boron triple chains as boron analogs of monolayer graphene(5)consisting of interwoven carbon single *** nearly degenerate eclipsed B_(22)(3)and staggered B_(22)(4)with the hexagonal hole density ofη=1/12 and interlayer bonding density of u=1/4 appear to be two-dimensional semiconductors with the indirect band gaps of 0.952 and 1.144 eV,*** bonding analyses reveal one delocalized 12c-2eπbond over each hexagonal hole in both the B_(22)(3)and B_(22)(4),similar to the situation in monolayer graphene which contains one delocalized 6c-2eπbond over each C_(6)***,these BL-α^(+)borophenes appear to remain highly stable on Ag(111)substrate,presenting the possibility to form supported BL-α+borophenes.

关键词： boron nanomaterials blayer borophenes structures bonding semiconductors

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Superatom-assembled boranes,carboranes,and low-dimensional boron nanomaterials based on aromatic icosahedral B_(12)and C_(2)B_(10)

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Nano Research 2024年第7期17卷 6734-6740页

作者： Qiao-Qiao Yan Yan-Fang Wei Qiang Chen Yue-Wen Mu si-dian li Institute of Molecular Science Shanxi UniversityTaiyuan 030006China

Using the experimentally known aromatic icosahedral superatoms I_(h)B_(12)H_(12)2−and D_(5d)1,12-C_(2)B_(10)H_(12)as building blocks and based on extensive density functional theory calculations,we predict herein a series of core–shell superpolyhedral boranes and carboranes in a bottom-up approach,including the high-symmetry Th B_(12)@B_(152)H_(72)2−(2),C2h C_(2)B_(10)@B_(152)H_(72)(3),D_(3d)B_(12)@B_(144)H_(66)(4),I_(h)B_(12)@C_(24)B_(12)0H_(72)2−(6),and D_(5d)C_(2)B_(10)@C_(24)B_(12)0H_(72)(7).More interestingly,the superatom-assembled linear D2h B_(36)H_(32)^(2−)(8),close-packed planar D_(3d)B_(84)H_(60)^(2−)(10),and nearly close-packed core−shell D_(3d)B_(12)@B144H_(6)6(4)can be extended periodically to form the one-dimensional(1D)α-rhombohedral borane nanowire B_(12)H_(10)(Pmmm)(9),two-dimensional(2D)α-rhombohedral monolayer borophane B_(12)H_(6)(P m1)(11),and the experimentally known three-dimensional(3D)α-rhombohedral boron(R m)(12)which can be viewed as an assembly of the monolayer B_(12)H_(6)(11)staggered in vertical direction,setting up a bottom-up strategy to form low-dimensional boron-based nanomaterials from their borane“seeds”via partial or complete *** bonding analyses indicate that the high stability of these nanostructures originates from the spherical aromaticity of their icosahedral B_(12)or C_(2)B_(10)structural units which possess the universal skeleton electronic configuration of 1S21P61D101F8 following the Wade’s n+1 *** infrared(IR)and Raman spectra of the most-concerned neutral B_(12)@B144H_(6)6(4)and C_(2)B_(10)@C_(24)B_(12)0H_(72)(7)are computationally simulated to facilitate their experimental characterizations.

关键词： superatom-assembling bottom-up approach density functional theory superpolyhedral boranes superpolyhedral carboranes borophanes

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Structural and Bonding Characteristics of Binuclear Triple-ring Tubular M2B24q(M=V, Cr and Mn, q=-2～+2)

Structural and Bonding Characteristics of Binuclear Triple-r...

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中国化学会第八届全国物理无机化学学术会议

作者： Hui liu si-dian li Institute of Molecular Science Shanxi University

Transition-metal-doped boron complexes have received considerable attention in recent *** by experimental observations of the mononuclear metal-centered wheel-like Fe?Band Co?Band double-ring tubular(DRT) Co@Band Mn@B...

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Triple-ring Tubular Ta2@B27+ and penta-ring tubular Ta3@B42+: multinuclear boron complexes with a metal line inside

Triple-ring Tubular Ta2@B27+ and penta-ring tubular Ta3@B42+...

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中国化学会第八届全国物理无机化学学术会议

作者： Hai-Ru li si-dian li Institute of Molecular Science Shanxi University

Perfect transition-metal(M)-centered mono-ring planar(MRP) M@Bn(M=Co, Rh, and Ta) and double-ring tubular(DRT) M@B(M= Co, Rh, and Ta) mononuclear complexes(n=8, 9, and 10) have been experimentally characterized in gas *** on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of perfect triple-ring tubular(TRT) D Ta@B(3) and penta-ring tubular(PRT) C Ta@B(4) multinuclear complexes(Fig.1a) with MRP Ta@B as building blocks and a Ta-Ta metal line inside.D Ta@B(3) can be viewed as extension of the previously reported C Ta@B(1) and C Ta@B(2) in axial *** bonding analyses show that D Ta@B possesses 18 3c-2e σ bonds, 9 4c-2e σ bonds, and 2 27-2e π bonds on the B ligand, 1 11c-2e σ bond mainly between Ta-Ta(d-d overlap) along the molecular axis, 4 10c-2e π bonds between Ta centers and the two B rings on the top and bottom, and 6 29c-2e π bonds between the Ta-Ta dimer and the tubular B ligand, in an overall symmetry of D(Fig.1b).Such a σ+π double delocalization bonding pattern with each Ta center matching the 18-electron rule renders high stability to the TRT *** design a boron nanotube based on the structural pattern of Ta@B(4) with a –Ta-Ta– metal line *** IR, Raman, and UV spectra of Ta@B are computationally simulated to facilitate its experimental characterization.

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Adsorption of CO on the Cage-like B40 Borospherene

Adsorption of CO on the Cage-Like B40 Borospherene

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第七届全国物理无机化学学术会议

作者： Xin-Xin Tian si-dian li Institute of Molecular Science Shanxi University

Adsorption of CO on the newly experimentally realized cage-like DB borospherene(all-boron fullerene)[1]has been studied using density functional theory(DFT).It is found that CO molecule is terminally adsorbed on B40 via the carbon *** the most stable configuration,CO is chemisorbed on the tetracoordinate B atom in the surface hexagon,with the adsorption energy of 0.90 e V which is higher than

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A First-principles Study on Blue Phosphorene Nanoribbons Passivated by Non-metal groups

A First-principles Study on Blue Phosphorene Nanoribbons Pas...

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中国化学会第八届全国物理无机化学学术会议

作者： Na Chen Yingping Wang Yuewen Mu si-dian li Institute of Molecular Science Shanxi University

We studied the modulation effect of non-metal functional groups( F, Cl,-NO) on armchair blue phosphorene nanoribbons(H/F/Cl/O/NO-ABNRs) and zigzag blue phosphorene nanoribbons(H/F/Cl/O/NO-ZBNRs) with different *** addition, we also studied the structures of blue phosphorene nanoribbons terminatd with H/O atoms under electric *** results showed that different functional groups

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Ab Initio Study on Gallium Aurides: Ga Aun0/- and Ga2Aun0/-（n=1-4）

Ab Initio Study on Gallium Aurides: Ga Aun0/- and Ga2Aun0/-...

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中国化学会第十二届全国量子化学会议

作者： Wen-Zhi Yao Zhang-Hui Lu si-dian li Department of Environmental and Municipal Engineering North China University of Water Conservancy and Electric Power College of Chemistry and Chemical Engineering Jiangxi Normal University Institute of Molecular Science Shanxi University

Au/H similarity is a hot topic in chemistry recently.1-3 Here we report on theoretical prediction of the new members of Au/H analogy family:Ga Aun and Ga2Aun.A systematic density functional theory and wave function theory investigation on the geometrical and electronic properties of Ga Aun0/–and Ga2Aun0/–（n=1-4）clusters has been performed in this *** orbital analyses,adaptive natural density partitioning（Ad NDP）4 and electron localization function（ELF）analyses5have been performed and *** Aun–anions prove to possess linear Cxv Ga Au–（2Σ+）,V-shaped C2v Ga Au2–（1A1）,planar triangular D3h Ga Au3–（2A1’）and perfect tetrahedral Td Ga Au4–（1A1）.Their neutrals Ga Aun favor the same geometry,except Ga Au4:linear Cxv Ga Au（1Σ+）,V-shaped C2v Ga Au2（2B2）,planar triangular D3h Ga Au3（1A1’）and severely distorted Cs Ga Au4（2A’）.Gallium aurides appear to be analogous to the corresponding gallium hydrides6,except neutral Ga *** initio theoretical evidence strongly suggests that bridging gold7-9 atoms exit in the ground states of C2v Ga2Au–（3B1）,C2v Ga2Au（2B1）,C2v Ga2Au2–（2A1）,C2v Ga2Au2（1A1）,D3h Ga2Au3–（1A1’）,D3h Ga2Au3（2A1’）,C3v Ga2Au4–（2A1）and C3v Ga2Au4（1A1）,which prove to possess an Ga–Au–Ga bridging *** from Ga2Aun（n=1-3）,C3v Ga+（Ga Au4）–is predicted to be of a saltlike composition10 with three Ga–Au–Ga 3c-2e *** adiabatic and vertical detachment energies of the concerned anions have been calculated to facilitate their future experimental *** gold addressed in this work provides an interesting bonding mode for the covalent and ionic deficient systems and may aid in designing new materials and catalysts with highly dispersed Au atoms.

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Planar Antiaromatic B23H6-/0: Hydroboron Analogs of Pyrene C16H10

Planar Antiaromatic B23H6-/0: Hydroboron Analogs of Pyrene C...

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中国化学会第十二届全国量子化学会议

作者： Qiang Chen Wen-Juan Tian Hui Bai si-dian li Institute of Molecular Science Shanxi University

The analogy between boron clusters and polycyclic hydrocarbons has emerged as a fascinating concept in chemistry in recent *** examples include B12/C6H6,B162-/C10H8,B18H62+/C10H10,B222-/C14H10,and B36/C24H12.1,2 In this work at PBE0/6-311+G*level,we predict the existence of planar B23H6-/0 which appear to be the hydroboron analogs of pyrene *** the elongated D2h B23H6 and C2v B23H6-are found to possess almost perfectly planar structures,geometrically similar to D2h *** importantly and interestingly,their eight canonical molecular orbitals（CMOs）have an exact one-to-one correspondence with that of D2h *** adaptive natural density partitioning（Ad NDP）analyses further indicate that C2v B23H6-is antiaromatic in nature,with 4 islandπbonds（2×4c-2e×and 2×5c-2e π）at each corner and 4 totally delocalized π bonds（4×23c-2eπ）covering the whole molecular surface conforming to the 4n Hückel rule,again similar to pyrene（see Fig.1）.D2h B23H6 has essentially the same bonding pattern.B23H6-/0 are therefore the hydroboron analogs of *** facilitate their future photoelectron spectroscopy（PES）characterizations,we simulate the PES spectrum of C2v B23H6-at TD-DFT.B23H6-appears to have the calculated vertical detachment energy of VDE=3.51 e V（which corresponds to the electron affinity of B23H6）,followed by two broad bands between 4.2-5.3 e V and5.8-6.4 e V,respectively.

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Bnq(q=n-40, n=36-40): Borospherene Family and Their Chemistry

Bnq(q=n-40, n=36-40): Borospherene Family and Their Chemistr...

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第七届全国物理无机化学学术会议

作者： Qiang Chen Wen-Juan Tian Hua-Jin Zhai si-dian li Institute of Molecular Science Shanxi University

The experimental observation of the cage-like DB(2014)and C/C B(2015)borospherenes(all-boron fullerenes)marks the onset of a new area of chemistry:the borospherene chemistry.[1,2]In the past two years,based upon exten...

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