Aggregation behavior and non-covalent functionalization of borofullerenes B28 , B38 , and B40 : A density functional theory investigation

Ultrastable actinide endohedral borospherenes

(2018) Cong-Zhi Wang et al.   CHEMICAL COMMUNICATIONS

A computational study on the endohedral alkali metal and ion B40 nanocluster

(2018) Zahra Rostami et al.   JOURNAL OF MOLECULAR MODELING

Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

(2018) I. González-Veloso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-induced structural transition between seashell-like B29− and B29+ in 18 π-electron configurations

(2018) Ling Pei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromatic cage-like B34 and B35+: new axially chiral members of the borospherene family

(2018) Hui Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stability of endo- and exohedral complexes of all-boron fullerene B 40

(2018) Michał Chojecki et al.   Computational and Theoretical Chemistry

Exohedral complexation of B39- with ECp∗+ half-sandwich complexes (E Si, Ge, Sn, Pb): A DFT study

(2018) Ayan Majumder et al.   Computational and Theoretical Chemistry

Superatom-assembly induced transition from insulator to semiconductor: A theoretical study

(2018) Jia Wang et al.   Science China-Materials

The reversible hydrogen storage abilities of metal Na (Li, K, Ca, Mg, Sc, Ti, Y) decorated all-boron cage B 28

(2017) Lin Si et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Transition metal atom Fe, Co, Ni decorated B 38 fullerene: Potential material for hydrogen storage

(2017) Pingping Liu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Lanthanide metals in the boron cages: Computational prediction of M@B n (M = Eu, Gd; n  = 38, 40)

(2017) Cong Xi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Actinide endohedral boron clusters: A closed-shell electronic structure of U@B40

(2017) Tianrong Yu et al.   Nano Research

B40cluster stability, reactivity, and its planar structural precursor

(2017) Yang Yang et al.   Nanoscale

Does the endohedral borospherene supersalt FLi2@B39 maintain the “super” properties of its subunits?

(2017) A. J. Stasyuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

(2017) Xiao-Yun Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural transition in metal-centered boron clusters: from tubular molecular rotors Ta@B21 and Ta@B22+ to cage-like endohedral metalloborospherene Ta@B22−

(2017) Hai-Ru Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2017) Peng Jin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structures, stabilities and spectral properties of metalloborospherenes MB0/−40 (M = Cu, Ag, and Au)

(2017) Shi-Xiong Li et al.   RSC Advances

Aromatic cage-like B46: existence of the largest decagonal holes in stable atomic clusters

(2017) Truong Ba Tai et al.   RSC Advances

Heteroborospherene clusters Nin ∈ B40 (n = 1–4) and heteroborophene monolayers Ni2 ∈ B14 with planar heptacoordinate transition-metal centers in η7-B7 heptagons

(2017) Hai-Ru Li et al.   Scientific Reports

Metastable exohedrally decorated Borospherene B40

(2017) Santanu Saha et al.   Scientific Reports

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

Exohedral Complexation of B40, C60and Arenes with Transition Metals: A Comparative DFT Study

(2016) Naiwrit Karmodak et al.   Chemistry-An Asian Journal

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

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

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

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

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

“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

Alkali and alkaline-earth atom-decorated B38 fullerenes and their potential for hydrogen storage

(2015) Qi Liang Lu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A density functional computational investigation on electronic properties of the stable irregular boron fullerenes with 20-56 atoms

(2015) Run-Ning Zhao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

(2015) Peng Jin et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

B38: an all-boron fullerene analogue

(2014) Jian Lv et al.   Nanoscale

Observation of an all-boron fullerene

(2014) Hua-Jin Zhai et al.   Nature Chemistry

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

Size-Selective Encapsulation of C60 by [10]Cycloparaphenylene: Formation of the Shortest Fullerene-Peapod

(2011) Takahiro Iwamoto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures

(2008) Ramesh Jasti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY