成果简介 国家纳米科学中心张礼智课题组与中国科学院物理研究所的杜世萱研究员团队合作，利用第一性原理计算，以单层ZrCl2的三角形纳米片为超原子构建出具有整数磁矩的磁性超原子晶格。其磁性来源于金属Zr原子中d电子的本征磁性和超原子边缘的几何限制效应。计算表明不同尺寸的超原子晶格表现出不同的等效磁晶格和磁基态，...
Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on...
A DFT study of Zr_nPd_m(n+m≤5) mixed clusters The structures of ZrnPdm(n+m鈮 5) mixed clusters have been optimized,and their ground state averaged blinding energy,fragmentation,HOMO-LUNO gap have been c... J Zhu,R Jin - 《Journal of Atomic & Molecular Physics》 被引量: 4发表: ...
DFTIRmetal complexesFour novel metal complexes of 4,6‐bis (4‐chlorophenyl)‐2‐amino‐1,2‐dihydropyridine‐3‐carbinitrile (H2L) with Zn(II), Zr(IV), Ce(IV) and U(VI) were synthesized. The structure was elucidated using elemental analysis, melting point, molar conductivity; spectroscopic...
The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient ...
Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal 3 ) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded...
然而,日本政府坚决贯彻不屈服于恐怖分子的态度。警察、对亚特选群、自卫队、美国国防部,还有亚人管理委员会官员户崎和高中生亚人永井圭,都在暗中潜伏着。亚人过激派集团也终于开始行动了。史上最恶最凶的恐怖分子佐藤的真正目的是什么?阻止佐藤的又会是谁?
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近日,由江苏省未来网络创新研究院、南京未来网络产业创新有限公司主办,SDNLAB承办的“2022确定性网络技术与应用创新峰会”召开,紫光股份旗下新华三集团应邀参会并分享了确定性网络的产业化思考以及新华三应用实践,展现了新华三未来网络演进与应用上的创新实力和最新进展。