Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2)

A new chiral boron cluster B44 containing nonagonal holes

(2016) Truong Ba Tai et al.   CHEMICAL COMMUNICATIONS

Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular B n ( n = 20, 24, 28, and 32) fullerenes: A density functional investigation

(2016) Run-Ning Zhao et al.   CHEMICAL PHYSICS LETTERS

M@B 40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial

(2016) Ehsan Shakerzadeh et al.   CHEMICAL PHYSICS LETTERS

Ti-decorated B38 fullerene: A high capacity hydrogen storage material

(2016) Pingping Liu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

The hydrogen storage capacity of Sc atoms decorated porous boron fullerene B40: A DFT study

(2016) Chunmei Tang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes

(2016) Lai-Sheng Wang   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Observation and characterization of the smallest borospherene, B28− and B28

(2016) Ying-Jin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Stability prediction of pristine and metal endohedral borofullerenes: Computational approach

(2016) Zabiollah Mahdavifar et al.   JOURNAL OF MOLECULAR LIQUIDS

Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38)

(2016) Qianhui Xu et al.   JOURNAL OF MOLECULAR MODELING

Cage-like B40 +: a perfect borospherene monocation

(2016) Hai-Ru Li et al.   JOURNAL OF MOLECULAR MODELING

Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation

(2016) Le Yang et al.   JOURNAL OF MOLECULAR MODELING

B40fullerene as a highly sensitive molecular device for NH3detection at low bias: a first-principles study

(2016) Bin Lin et al.   NANOTECHNOLOGY

Sc 3 N and Sc 2 C 2 encapsulated B 40 : Smarter than its carbon analogue

(2016) Esha V. Shah et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Electronic transport properties of the first all-boron fullerene B40 and its metallofullerene Sr@B40

(2016) Yipeng An et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)

(2016) Peng Jin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Competition between quasi-planar and cage-like structures in the B29− cluster: photoelectron spectroscopy and ab initio calculations

(2016) Hai-Ru Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

(2016) Qiang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Saturn-like charge-transfer complexes Li4&B36, Li5&B36+, and Li6&B362+: exohedral metalloborospherenes with a perfect cage-like B364− core

(2016) Wen-Juan Tian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Endohedral charge-transfer complex Ca@B37−: stabilization of a B373− borospherene trianion by metal-encapsulation

(2016) Qiang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromatic cages B0/+42: unprecedented existence of octagonal holes in boron clusters

(2016) Truong Ba Tai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lithium-Decorated Borospherene B40: A Promising Hydrogen Storage Medium

(2016) Hui Bai et al.   Scientific Reports

Comparative study on the spectral properties of boron clusters Bn0/−1(n = 38–40)

(2016) Shixiong Li et al.   Scientific Reports

“W-X-M” transformations in isomerization of B39− borospherenes

(2016) Ting-Ting Gao et al.   AIP Advances

Cage-Like B41+and B422+: New Chiral Members of the Borospherene Family

(2015) Qiang Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electronic structures and electronic spectra of all-boron fullerene B40

(2015) Rongxing He et al.   CHEMICAL COMMUNICATIONS

Modelling CO 2 adsorption and separation on experimentally-realized B 40 fullerene

(2015) Guoping Gao et al.   COMPUTATIONAL MATERIALS SCIENCE

Magnetic properties of atomic clusters and endohedral metallofullerenes

(2015) Jijun Zhao et al.   COORDINATION CHEMISTRY REVIEWS

B40 fullerene: An efficient material for CO2 capture, storage and separation

(2015) Huilong Dong et al.   CURRENT APPLIED PHYSICS

Stability of Metal-Encapsulating Boron Fullerene B40

(2015) Wei Fa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comment on “B38: an all-boron fullerene analogue” by J. Lv, Y. Wang, L. Zhu and Y. Ma, Nanoscale, 2014, 6, 11692

(2015) Truong Ba Tai et al.   Nanoscale

B28: the smallest all-boron cage from an ab initio global search

(2015) Jijun Zhao et al.   Nanoscale

Stabilization of fullerene-like boron cages by transition metal encapsulation

(2015) Jian Lv et al.   Nanoscale

Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39−

(2015) Qiang Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT study on endohedral and exohedral B38 fullerenes: M@B38 (M = Sc, Y, Ti) and M&B38 (M = Nb, Fe, Co, Ni)

(2015) Qi Liang Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fullerene-like boron clusters stabilized by an endohedrally doped iron atom: BnFe with n = 14, 16, 18 and 20

(2015) Nguyen Minh Tam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design molecular rectifier and photodetector with all-boron fullerene

(2015) Zhi Yang et al.   SOLID STATE COMMUNICATIONS

Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)

(2015) Peng Jin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Dynamical behavior of Borospherene: A Nanobubble

(2015) Gerardo Martínez-Guajardo et al.   Scientific Reports

New Ti-decorated B40 fullerene as a promising hydrogen storage material

(2015) Huilong Dong et al.   Scientific Reports

Experimental and Theoretical Evidence of an Axially Chiral Borospherene

(2014) Qiang Chen et al.   ACS Nano

Endohedral and Exohedral Metalloborospherenes: M@B40(M=Ca, Sr) and M&B40(M=Be, Mg)

(2014) Hui Bai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The boron conundrum: Bonding in the bowl B30 and B36, fullerene B40 and triple ring B42 clusters

(2014) Hung Tan Pham et al.   CHEMICAL PHYSICS LETTERS

The B35 Cluster with a Double-Hexagonal Vacancy: A New and More Flexible Structural Motif for Borophene

(2014) Wei-Li Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory study of transition metals dopedB80fullerene

(2014) Jianguang Wang et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

B38: an all-boron fullerene analogue

(2014) Jian Lv et al.   Nanoscale

Endohedral Fullerenes

(2013) Alexey A. Popov et al.   CHEMICAL REVIEWS

Carbon atoms trapped in cages: Metal carbide clusterfullerenes

(2013) Peng Jin et al.   COORDINATION CHEMISTRY REVIEWS

A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24− cluster

(2013) Ivan A. Popov et al.   JOURNAL OF CHEMICAL PHYSICS

Current status and future developments of endohedral metallofullerenes

(2012) Xing Lu et al.   CHEMICAL SOCIETY REVIEWS

A photoelectron spectroscopy and ab initio study of B21−: Negatively charged boron clusters continue to be planar at 21

(2012) Zachary A. Piazza et al.   JOURNAL OF CHEMICAL PHYSICS

B80 and B101–103 clusters: Remarkable stability of the core-shell structures established by validated density functionals

(2012) Fengyu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

(2011) Sandip De et al.   PHYSICAL REVIEW LETTERS

Icosahedral B12-containing core–shell structures of B80

(2010) Hui Li et al.   CHEMICAL COMMUNICATIONS

B80and Other Medium-Sized Boron Clusters: Core−Shell Structures, Not Hollow Cages

(2010) Jijun Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n = 68, 78 and 80)

(2010) Peng Jin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic Density Functional Theory Study on the 139La Chemical Shifts and Electronic Spectra of La2 @ C72

(2009) Peng Jin et al.   Journal of Computational and Theoretical Nanoscience

Endohedral Metalloborofullerenes La2@B80and Sc3N@B80: A Density Functional Theory Prediction†

(2009) Peng Jin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Photoelectron Spectroscopic and Theoretical Study of B16−and B162−: An All-Boron Naphthalene

(2008) Alina P. Sergeeva et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY