Voltage-gated spin-filtering properties and global minimum of planar MnB6, and half-metallicity and room-temperature ferromagnetism of its oxide sheet

Manganese-centered tubular boron cluster – MnB16−: A new class of transition-metal molecules

(2016) Tian Jian et al.   JOURNAL OF CHEMICAL PHYSICS

FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal

(2016) Haijun Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition

(2016) Fengxian Ma et al.   NANO LETTERS

Experimental realization of two-dimensional boron sheets

(2016) Baojie Feng et al.   Nature Chemistry

Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio

(2016) Yu Wang et al.   Nature Communications

Penta-BxNy sheet: a density functional theory study of two-dimensional material

(2016) Jiao Li et al.   Scientific Reports

Half-metallicity and ferromagnetism in penta-AlN2 nanostructure

(2016) Jiao Li et al.   Scientific Reports

Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding

(2015) Li-Ming Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unconventional charge distribution in the planar wheel-type M©B6H6−/0/+ (M = Mn, Fe and Co): central M with negative charges and peripheral boron ring with positive charges

(2015) Jianhua Hou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Penta-graphene: A new carbon allotrope

(2015) Shunhong Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

(2015) A. J. Mannix et al.   SCIENCE

Cobalt-centred boron molecular drums with the highest coordination number in the CoB16− cluster

(2015) Ivan A. Popov et al.   Nature Communications

Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure

(2014) Yafei Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Indirect–direct bandgap transition and gap width tuning in bilayer MoS 2 superlattices

(2014) J.T. Jiang et al.   CHEMICAL PHYSICS LETTERS

First-principles investigation of chemical modification on two-dimensional iron—phthalocyanine sheet

(2014) Hong-Bo Wang et al.   Chinese Physics B

AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell

(2014) Jun Dai et al.   Journal of Physical Chemistry Letters

Al2C monolayer: the planar tetracoordinate carbon global minimum

(2014) Yafei Li et al.   Nanoscale

Realizing semiconductor–half-metal transition in zigzag graphene nanoribbons supported on hybrid fluorographene–graphane nanoribbons

(2014) Shaobin Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ferrimagnetism in the double perovskiteCa2FeOsO6: A density functional study

(2014) Hongbo Wang et al.   PHYSICAL REVIEW B

Vacancy formation enthalpy of filledd-band noble metals by hybrid functionals

(2014) Weiwei Xing et al.   PHYSICAL REVIEW B

Nonlocal First-Principles Calculations in Cu-Au and Other Intermetallic Alloys

(2014) Yongsheng Zhang et al.   PHYSICAL REVIEW LETTERS

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

(2014) Xiang-Feng Zhou et al.   PHYSICAL REVIEW LETTERS

Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets

(2014) Zachary A. Piazza et al.   Nature Communications

Electronic properties of silicene superlattices: roles of degenerate perturbation and inversion symmetry breaking

(2014) L. Gong et al.   Journal of Materials Chemistry C

Benzene analogues of (quasi-)planar M@BnHn compounds (M = V−, Cr, Mn+): A theoretical investigation

(2013)   JOURNAL OF CHEMICAL PHYSICS

Geometric and electronic factors in the rational design of transition-metal-centered boron molecular wheels

(2013) Constantin Romanescu et al.   JOURNAL OF CHEMICAL PHYSICS

Stability and physical properties of a tri-ring based porous g-C4N3 sheet

(2013) Xiaowei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transition-Metal-Centered Monocyclic Boron Wheel Clusters (M©Bn): A New Class of Aromatic Borometallic Compounds

(2012) Constantin Romanescu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Two-Dimensional Boron Monolayer Sheets

(2012) Xiaojun Wu et al.   ACS Nano

What Is the Maximum Coordination Number in a Planar Structure?

(2012) Thomas Heine et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Observation of the Highest Coordination Number in Planar Species: Decacoordinated Ta©B10− and Nb©B10− Anions

(2012) Timur R. Galeev et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Experimental and computational evidence of octa- and nona-coordinated planar iron-doped boron clusters: Fe©B8− and Fe©B9−

(2012) Constantin Romanescu et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons

(2012) Zhuhua Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Aromatic Metal-Centered Monocyclic Boron Rings: Co©B8− and Ru©B9−

(2011) Constantin Romanescu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet

(2011) Jian Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition-Metal-Centered Nine-Membered Boron Rings: MⓒB9 and MⓒB9– (M = Rh, Ir)

(2011) Wei-Li Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SiC2Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens

(2010) Yafei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles theory of dilute magnetic semiconductors

(2010) K. Sato et al.   REVIEWS OF MODERN PHYSICS

Planar Hepta-, Octa-, Nona-, and Decacoordinate First Row d-Block Metals Enclosed by Boron Rings

(2009) Zhifeng Pu et al.   INORGANIC CHEMISTRY

Ferromagnetism in Semihydrogenated Graphene Sheet

(2009) J. Zhou et al.   NANO LETTERS

Cyclic Boron Clusters Enclosing Planar Hypercoordinate Cobalt, Iron, and Nickel

(2008) Keigo Ito et al.   INORGANIC CHEMISTRY

Interaction of gas molecules with Ti-benzene complexes

(2008) G. Chen et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE