Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory study

Electronic structure, stability and magnetic properties of small M1–4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)48 cage

“…Oku and co-workers reported a series of M@(BN) 36 [5][6][7] compounds and found the (BN) 36 energy gap decreased after introducing doping atoms inside the (BN) 36 cage. Several theoretical calculations were performed based on these experiments for metal clusters doped within BN cages [10][11][12][13][14][15][16][17][18][19]. Nigam et al used the plane wave base pseudo potential method [12,13] to prepare structural and magnetic isomers of transition metal (TM) clusters and showed they retained their magnetic character except for Cu 4 .…”

Novel BC2N Nanocages: A DFT Investigation

“…Density functional theory (DFT) has become an efficient tool in theoretical investigations on B n N n cages [3,4,[6][7][8][9][10][11]. Natural bonding orbital (NBO) analysis has been successfully applied to various molecular systems [12][13][14][15][16][17][18][19][20].…”

“…The authors combined ab initio timedependent DFT with the sum-over-states method. Spin-polarized density-functional theory has been used to investigate the magnetic properties of 3d and 4d transition metal atoms inserted into B n N n (n = 12, 16,20,24,28) cages [24]. B 24 N 24 was found to be the optimal cage for encapsulating 3d and 4d TM (Transition Metal) atoms in terms of the calculated heat of formation.…”

DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages

“…Wang and his coworkers showed that among B n N n , n = 12-28 cages the B 24 N 24 is the optimal one for encapsulating 3d and 4d transition metal atoms according to the computed heat of formation [20]. Spinpolarized NBO analysis of alkali encapsulated B 24 N 24 through DFT method also reported [21]. Many other investigations have been performed on B 24 N 24 nanocage to probe its chemical and physical properties [22][23][24][25].…”