List of works - Hai-Gang Lu

Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.

scientific article published on 14 November 2005

B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons ⬇️

scientific article published on November 16, 2012

Binary nature of monolayer boron sheets from ab initio global searches

scientific article published on 01 January 2013

CAl2Be3(2-) and its salt complex LiCAl2Be3-: anionic global minima with planar pentacoordinate carbon

scientific article published on 19 March 2012

Cage-Like B41 (+) and B42 (2+) : New Chiral Members of the Borospherene Family

scientific article published on 26 May 2015

Cage-like B40 (+): a perfect borospherene monocation

scientific article published on 11 May 2016

Chemical bonding in electron-deficient boron oxide clusters: core boronyl groups, dual 3c-4e hypervalent bonds, and rhombic 4c-4e bonds

scientific article published on 01 April 2014

Comment on "Two-dimensional boron monolayer sheets"

scientific article published on 01 February 2013

D(3h) [A-CE3-A]⁻ (E = Al and Ga, A = Si, Ge, Sn, and Pb): a new class of hexatomic mono-anionic species with trigonal bipyramidal carbon.

scientific article published in March 2014

Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes.

scientific article published on 8 June 2012

Endohedral C3 Ca@B39(+) and C2 Ca@B39(+): axially chiral metalloborospherenes based on B39(-).

scientific article

Endohedral Ca@B38: stabilization of a B38(2-) borospherene dianion by metal encapsulation

scientific article published on 01 April 2016

Endohedral charge-transfer complex Ca@B37(-): stabilization of a B37(3-) borospherene trianion by metal-encapsulation.

scientific article

Experimental and theoretical evidence of an axially chiral borospherene

scientific article published on 22 December 2014

Face-capping μ3-BO in B6(BO)7-: boron oxide analogue of B6H7- with rhombic 4c-2e bonds.

scientific article

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

scientific article

Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.

scientific article

Observation of an all-boron fullerene

scientific article published on 13 July 2014

Perfectly planar boronyl boroxine D3h B6O6: a boron oxide analog of boroxine and benzene.

scientific article published in June 2013

Pi and sigma double conjugations in boronyl polyboroene nanoribbons: B(n)(BO)2- and B(n)(BO)2 (n = 5-12).

scientific article

Planar π-aromatic C3h B6H(3)(+) and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H(3)(+) and D2h C4H4

scientific article published on 10 January 2012

Predicting lanthanide boride inverse sandwich tubular molecular rotors with the smallest core-shell structure

scientific article published on 31 October 2019

Predicting two-dimensional semiconducting boron carbides

scientific article published on 05 June 2019

Ribbon aromaticity in double-chain planar B(n)H2(2-) and Li2B(n)H2 nanoribbon clusters up to n = 22: lithiated boron dihydride analogues of polyenes.

scientific article published in November 2013

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

scientific article published on 31 March 2016

Simplest neutral singlet C2E4 (E = Al, Ga, In, and Tl) global minima with double planar tetracoordinate carbons: equivalence of C2 moieties in C2E4 to carbon centers in CAl4(2-) and CAl5(+).

scientific article

Starlike aluminum-carbon aromatic species

scientific article published on 16 December 2010

T(d) B(BO)4(-): a tetrahedral boron oxide cluster analogous to boron hydride T(d) BH4(-).

scientific article

Three-chain B(6n+14) cages as possible precursors for the syntheses of boron fullerenes.

scientific article

Which Density Functional Should Be Used to Describe Protonated Water Clusters?

scientific article

List of works by Hai-Gang Lu

Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.

B30H8, B39H9 2−, B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons ⬇️

Binary nature of monolayer boron sheets from ab initio global searches

CAl2Be3(2-) and its salt complex LiCAl2Be3-: anionic global minima with planar pentacoordinate carbon

Cage-Like B41 (+) and B42 (2+) : New Chiral Members of the Borospherene Family

Cage-like B40 (+): a perfect borospherene monocation

Chemical bonding in electron-deficient boron oxide clusters: core boronyl groups, dual 3c-4e hypervalent bonds, and rhombic 4c-4e bonds

Comment on "Two-dimensional boron monolayer sheets"

D(3h) [A-CE3-A]⁻ (E = Al and Ga, A = Si, Ge, Sn, and Pb): a new class of hexatomic mono-anionic species with trigonal bipyramidal carbon.

Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes.

Endohedral C3 Ca@B39(+) and C2 Ca@B39(+): axially chiral metalloborospherenes based on B39(-).

Endohedral Ca@B38: stabilization of a B38(2-) borospherene dianion by metal encapsulation

Endohedral charge-transfer complex Ca@B37(-): stabilization of a B37(3-) borospherene trianion by metal-encapsulation.

Experimental and theoretical evidence of an axially chiral borospherene

Face-capping μ3-BO in B6(BO)7-: boron oxide analogue of B6H7- with rhombic 4c-2e bonds.

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

Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.

Observation of an all-boron fullerene

Perfectly planar boronyl boroxine D3h B6O6: a boron oxide analog of boroxine and benzene.

Pi and sigma double conjugations in boronyl polyboroene nanoribbons: B(n)(BO)2- and B(n)(BO)2 (n = 5-12).

Planar π-aromatic C3h B6H(3)(+) and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H(3)(+) and D2h C4H4

Predicting lanthanide boride inverse sandwich tubular molecular rotors with the smallest core-shell structure

Predicting two-dimensional semiconducting boron carbides

Ribbon aromaticity in double-chain planar B(n)H2(2-) and Li2B(n)H2 nanoribbon clusters up to n = 22: lithiated boron dihydride analogues of polyenes.

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

Simplest neutral singlet C2E4 (E = Al, Ga, In, and Tl) global minima with double planar tetracoordinate carbons: equivalence of C2 moieties in C2E4 to carbon centers in CAl4(2-) and CAl5(+).

Starlike aluminum-carbon aromatic species

T(d) B(BO)4(-): a tetrahedral boron oxide cluster analogous to boron hydride T(d) BH4(-).

Three-chain B(6n+14) cages as possible precursors for the syntheses of boron fullerenes.

Which Density Functional Should Be Used to Describe Protonated Water Clusters?