Pursuing new two-dimensional(2D)materials has been a hot topic in materials science,driven by their potential for diverse applications.Recent research has unveiled stable planar hypercoordinate motifs with unconventio...Pursuing new two-dimensional(2D)materials has been a hot topic in materials science,driven by their potential for diverse applications.Recent research has unveiled stable planar hypercoordinate motifs with unconventional geometric arrangements and bonding patterns that facilitate the synthesis of new 2D materials with diverse applications.Among these,yet the design of 2D transition metal systems featuring planar pentacoordinate boron(ppB)is particularly intriguing.Here we address this gap by proposing a novel family of transition metal boride monolayers(MBenes)composed of ppB and heptacoordinate M motifs.The novelty of our MBenes stems from their distinct atomic arrangements and bonding configurations,setting them apart from traditional 2D materials.High-throughput calculations identified 10 stable MBenes(with the stoichiometry of MB,M=Cr,Fe,Co,Ni,Cu,Mo,Pd,Ag,Pt,Au)with exceptional thermodynamic,dynamic,thermal,and mechanical stabilities attributed to strong BB covalent bonds and MB ionic interactions.Notably,five of these MBenes(M=Ni,Pd,Pt,Ag,Au)hold high promise as topological superconducting materials with superconducting transition temperatures of 2.4-5.2 K.This discovery not only enriches the family of topological superconducting materials but also opens new avenues for quantum device development.Meanwhile,FeB monolayer exhibits robust ferromagnetic properties with a high Curie temperature of~750 K,which is particularly significant for spintronics applications.In addition,NiB and CuB MBenes demonstrate extremely low sodium diffusion barriers(about 30 and 90 meV)and high sodium storage capacities(788 and 734 mAh g1,respectively),making them promising anode materials for sodium-ion batteries(SIBs).This study expands the selection of electrode materials for SIBs and mitigates some existing limitations in battery technology.Overall,these findings underscore the multifunctional potential of MBenes,positioning them as transformative materials for quantum computing,spintronics,and energy storage applications.展开更多
The smallest molecules up to date containing a D5h pentacoordinate planar carbon(PPC)atom,CBe5 and CBe54-,are presented by means of ab initio calculations.To gain a better understanding about which electronic factors ...The smallest molecules up to date containing a D5h pentacoordinate planar carbon(PPC)atom,CBe5 and CBe54-,are presented by means of ab initio calculations.To gain a better understanding about which electronic factors contribute to their stabilization,natural bond orbital(NBO)analysis and the nucleus independent chemical shifts(NICS)were calculated.The data reported here suggest that D5h CBe5 isσaromaticity in nature,while in D5h CBe54-πaromaticity is dominating.The classical octet rule is well satisfied in both molecules,and is one of the fundamental reasons to understand the stability of the pentagon structures.The Be5 ring serves asσdonor in D5h CBe5,andπ-acceptor in D5h CBe54-.The D5h CBe54-possessing 18 valence electrons with a closed-shell electron configuration is the most plau-sible candidate for experimental detection.展开更多
基金supported by Research Foundation for Advanced Talents of Inner Mongolia Normal University(2025YJRC005)the National Natural Science Foundation of China(12364038)+5 种基金the“Grassland Talents”project of the Inner Mongolia Autonomous Region(12000-12102613)the Young Science and Technology Talents Cultivation Project of Inner Mongolia University(21200-5223708)the Industrial Technology Innovation Projects of Inner Mongolia Academy of Science and Technology of China(2023JSYD01002)Science and Technology Plan Projects of Inner Mongolia Autonomous Region of China(2023KYPT0012)Key Project Funding from the Inner Mongolia Autonomous Region Natural Science Foundation(2023ZD27)High Level Introduction of Talent Research Start-up Fund(5909002405).
文摘Pursuing new two-dimensional(2D)materials has been a hot topic in materials science,driven by their potential for diverse applications.Recent research has unveiled stable planar hypercoordinate motifs with unconventional geometric arrangements and bonding patterns that facilitate the synthesis of new 2D materials with diverse applications.Among these,yet the design of 2D transition metal systems featuring planar pentacoordinate boron(ppB)is particularly intriguing.Here we address this gap by proposing a novel family of transition metal boride monolayers(MBenes)composed of ppB and heptacoordinate M motifs.The novelty of our MBenes stems from their distinct atomic arrangements and bonding configurations,setting them apart from traditional 2D materials.High-throughput calculations identified 10 stable MBenes(with the stoichiometry of MB,M=Cr,Fe,Co,Ni,Cu,Mo,Pd,Ag,Pt,Au)with exceptional thermodynamic,dynamic,thermal,and mechanical stabilities attributed to strong BB covalent bonds and MB ionic interactions.Notably,five of these MBenes(M=Ni,Pd,Pt,Ag,Au)hold high promise as topological superconducting materials with superconducting transition temperatures of 2.4-5.2 K.This discovery not only enriches the family of topological superconducting materials but also opens new avenues for quantum device development.Meanwhile,FeB monolayer exhibits robust ferromagnetic properties with a high Curie temperature of~750 K,which is particularly significant for spintronics applications.In addition,NiB and CuB MBenes demonstrate extremely low sodium diffusion barriers(about 30 and 90 meV)and high sodium storage capacities(788 and 734 mAh g1,respectively),making them promising anode materials for sodium-ion batteries(SIBs).This study expands the selection of electrode materials for SIBs and mitigates some existing limitations in battery technology.Overall,these findings underscore the multifunctional potential of MBenes,positioning them as transformative materials for quantum computing,spintronics,and energy storage applications.
基金the Research Fund for the Doctoral Program of Higher Education(Grant No.20070533142)the China Postdoctoral Science Foundation(Grant No.20070410139)+1 种基金the 111 Project of China(Grant No.B07012)the National Natu-ral Science Foundation of China(Grant No.20802093)
文摘The smallest molecules up to date containing a D5h pentacoordinate planar carbon(PPC)atom,CBe5 and CBe54-,are presented by means of ab initio calculations.To gain a better understanding about which electronic factors contribute to their stabilization,natural bond orbital(NBO)analysis and the nucleus independent chemical shifts(NICS)were calculated.The data reported here suggest that D5h CBe5 isσaromaticity in nature,while in D5h CBe54-πaromaticity is dominating.The classical octet rule is well satisfied in both molecules,and is one of the fundamental reasons to understand the stability of the pentagon structures.The Be5 ring serves asσdonor in D5h CBe5,andπ-acceptor in D5h CBe54-.The D5h CBe54-possessing 18 valence electrons with a closed-shell electron configuration is the most plau-sible candidate for experimental detection.
