Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO<sub>2</sub>

Hussain, Shahid; Chatha, Shahzad Ali Shahid; Hussain, Abdullah Ijaz; Hussain, Riaz; Mehboob, Muhammad Yasir; Muhammad, Shabbir; Ahmad, Zaheer; Ayub, Khurshid

doi:https://doi.org/10.1155/2020/2629596

Journal of Chemistry

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Abstract Introduction Results and Discussion Conclusion Data Availability Conflicts of Interest Acknowledgments Supplementary Materials References Copyright Related Articles

Research Article | Open Access

Volume 2020 | Article ID 2629596 | https://doi.org/10.1155/2020/2629596

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Shahid Hussain,¹Shahzad Ali Shahid Chatha,¹Abdullah Ijaz Hussain,¹Riaz Hussain,²Muhammad Yasir Mehboob,²Shabbir Muhammad,^3,4Zaheer Ahmad,⁵and Khurshid Ayub⁶

Academic Editor: Mohamed Azaroual

Received05 Dec 2019

Revised08 Jan 2020

Accepted09 Jan 2020

Published23 Feb 2020

Abstract

Adsorption of SO₂ on pure B₁₂P₁₂ and Zn-doped B₁₂P₁₂ is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO₂ on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO₂ with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, Q_NBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B₁₂P₁₂ after Zn and SO₂ adsorption.

1. Introduction

Air pollution is a major concern in recent years, which has a severe toxicant impact on our environment and human health. It is generally a result of releasing poisonous substances such as noxious gases and very fine particles including carbon monoxide (CO) and sulphur dioxide (SO₂) [1–3]. Sulphur dioxide is an industrial effluent and contributes to air contamination. Burning of petroleum products is also a main source of sulphur dioxide which leads to the number of breathing problems and lung and vascular diseases [4]. Lefohn and Tingey [5] studied the impacts of SO₂ and O₃ impact on vegetation. They analyzed air quality data to determine the co-occurrence frequency for pollutant pairs.

Due to reactive nature and significant presence of ozone and sulphur dioxide, their monitoring is highly essential. Therefore, development of new ozone (O₃) and sulphur dioxide (SO₂) sensors have gained significant importance in scientific community. In these days, nanostructure semiconductors are of great interest due to their unique physical and chemical properties [6–8].

Recently, (XY)_n nanostructures such as nanotubes, nanocages, and nanowires are of great scientific interest due to their unique electronic properties [9–13]. Fullerene-like cages (XY)_n when n = 12, 16, 24, and 28 are mainly interesting and attracting due to their unique properties. In recent theoretical studies on different (XY)_n clusters, fullerene-like cages (XY)₁₂ were shown as most stable structures [14, 15]. Fullerene structures of group III–V are being considered of great interest due to their significant applications in imaging material (LED’s), environmental processes, and for magnetic recording [14–17].

Due to remarkable chemical and physical properties, Al₁₂N₁₂, Al₁₂P₁₂, B₁₂P₁₂, and B₁₂N₁₂ are appealing to the scientific community [18–22]. Study on B₁₂N₁₂ nanocage has shown that because of exceptional structural properties, B₁₂N₁₂ has its applications in adsorption and electrical devices [23, 24]. Al₁₂P₁₂ is also an important nanocluster of several theoretical studies for various applications [25, 26]. B₁₂P₁₂ is a refractory semiconductor substance with unique properties. Many reports are available in the literature for adsorption and catalytic applications of B₁₂P₁₂ nanocages [27–31].

Several studies on different nanocages in the literature show that adsorption of metal significantly enhances the adsorption and catalytic properties [24, 32, 33]. In this regard, there are several theoretical reports describing the improved catalytic and adsorption abilities for metal-doped AlN and GaN nanocages [34–36]. Zhang et al. [37] studied the possibility of Ni-adsorbed AlN nanocage for hydrogen (H₂) storage. They found that in exposed AlN, each Al atom adsorbs one hydrogen (H₂) molecule, whereas in the Ni-adsorbed nanocage (AlN), the Ni atom is able to absorb up to three H₂ molecules. Pan et al. [38] studied the effect of Si-doping on AlN films. In another study, Cui et al. [39] concluded that Cr atom has enough tendencies to separate to form Cr-N-Cr-bonded embed clusters. Despite these advances, the potential of Zn group metals in the adsorption and catalytic process is not well documented. We became interested in studying the potential of Zn-doped boron phosphide nanocages for the adsorption of SO₂.

In this paper, we search all potential sites of zinc-decorated B₁₂P₁₂ nanocage. Then, the possibility of bare and Zn decoration on B₁₂P₁₂ nanocage for SO₂ adsorption is investigated by DFT methods. We observe some considerable changes in the electronic properties of B₁₂P₁₂ nanocage by zinc (Zn) doping. To our knowledge, such theoretical studies have not been reported so far in literature where adsorption of sulphur dioxide (SO2) on the surface of Zn-decorated B₁₂P₁₂ is studied. We report the result on adsorption through binding energy values, the net charge transfer, and HOMO-LUMO distribution on all possible forms of B₁₂P₁₂ nanocages.

2. Computational Methods

All calculations in this study are performed at B3LYP/6-31G (d, p) level of theory by using Gaussian 09 [40]. Geometry optimization, adsorption energies, dipole moment, charge transfer (Q_NBO), the MEP (molecular electrostatic potential), frontier molecular orbitals analysis (HOMO-LUMO distribution), and PDOS (Partial density of states) are calculated to study the interaction mechanism. B3LYP/6-31G (d, p) is a reliable level of theory which is frequently used for nanoclusters [6, 23]. Many different possible orientations of zinc on BP nanocage (M@b₆₆, M@b₆₄, M@R₄, M@R₆, M@B_top, and M@P_top) are considered for optimization, but all abovementioned input geometries converged into four optimized structures which were named as M1 (ring large, in which metal atom is inserted in the ring), M2 (M@B_top), M3 (M@B₆₄), and M4 (M@P_top).

Equation (1) is used to calculate the interaction or adsorption energy of Zn on the BP nanocage:where E_Zn-BP is the energy of Zn-doped BP nanocage, whereas E_BP and E_Zn are the energies of pure BP nanocage and Zn metal, respectively. Equations (2) and (3) are used to calculate the interaction or adsorption energy of SO₂ with pure BP nanocage and zinc-decorated BP nanocage.

Here, E_{int (BP)} and E_{int (Zn-BP)} represent the interaction/adsorption energy of sulphur dioxide with BP nanocage and Zn-decorated BP, respectively. and represent the total electronic energies of SO₂-adsorbed BP nanocage and SO₂-adsorbed Zn-BP nanocage. stands for the total energy of the single SO₂.

Parr et al. [41] in 1999 studied the chemical potential (), and he expressed it by the following equation:where I represents ionization potential which is –E_HOMO/eV and A stands for electron affinity which is –E_LUMO/eV.

Moreover, the electronic properties such as softness (S), hardness (), and electrophilicity () can be determined by using Koopmans’ theorem [42]:

Partial density of states (PDOS) for all systems is generated by using MultiWFN software [43].

3. Results and Discussion

Optimized structure of boron phosphide at B3LYP/6-31G (d, p) level of theory is shown in Figure 1. B₁₂P₁₂ consists of tetragonal and hexagonal rings which are interconnected with each other. Two types of bonds are present in B₁₂P₁₂: (i) b₆₆ (bond shared between two hexagonal rings) and (ii) b₆₄ (bond shared between one hexagonal ring and tetragonal ring). The B-P bond length in the case of b₆₆ is 1.91 Å and in the case of b₆₄ is 1.93 Å.

3.1. Adsorption Energies and Bond Lengths

First, we decorated B₁₂P₁₂ nanocage with Zn metal. Decoration of Zn on B₁₂P₁₂ was done at different positions, i.e., Zn@b₆₆ (Zn is placed on the bond shared between two hexagonal rings), Zn@b₆₄ (Zn is placed on the bond shared between one hexagonal and one tetragonal ring), Zn@B_top (Zn is placed on the top site of Boron atom), Zn@P_top (Zn is placed on the top site of Phosphide atom), Zn@R₆ (Zn is placed on the hexagonal ring), and Zn@R₄ (Zn is placed on the tetragonal ring). With six different input geometries, only four distinct geometries could be optimized. Some of the initial input geometries converged to others during optimization. Among four distinct optimized geometries, one geometry is Zn@b₆₆ which obviously looks like a ring enlarged structure (in which Zn is inserted into hexagonal ring). The second geometry is Zn@B_top (in which Zn is adsorbed on the top site of boron atom), while third geometry is Zn@b₆₄ (in which Zn is adsorbed on the bond shared between one hexagonal and tetragonal ring). Similarly, the fourth geometry is Zn@P_top (in which Zn is adsorbed on the top of Phosphorus atom). The ring enlarged geometry, Zn@b₆₆ is named as M1, whereas Zn@B_top, Zn@b₆₄, and Zn@P_top geometries are termed as M2, M3, and M4, respectively. Zn decoration on B₁₂P₁₂ (in M1 geometry) causes distortion in the B₁₂P₁₂ geometry, and B-P bond lengths at the side of zinc adsorption increase to 3.98 Å as compared to 1.91 Å in bare B₁₂P₁₂. The adsorption energy value for M1 geometry is very low about (−14.83 kJ/mol). Low adsorption energy for M1 reflects physisorption of zinc on the cage. The low interaction energy is attributed to the distortion caused by Zn insertion into the nanocage. No such distortion of the B₁₂P₁₂ nanocage is caused by Zn in M2 geometry which results in higher adsorption energy (−57.12 kJ/mol). B-P bond length slightly elongated to 1.98 Å as compared to 1.93 Å (Figure 2). In M3 and M4 geometries, B-P bond lengths are increased slightly to 1.94 Å, as compared to 1.91 Å in bare nanocage. This change is very small because Zn in both geometries does not cause any significant geometric changes (as Zn is adsorbed on bond shared between hexagonal and tetragonal ring and on the top of phosphorus atom). Adsorption energy values of Zn are −22.94 kJ/mol and −14.50 kJ/mol in M3 and M4, respectively.

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Next, adsorption of SO₂ on bare and Zn-decorated B₁₂P₁₂ was analyzed. Here, we got one geometry in which SO₂ is adsorbed on bare B₁₂P₁₂ (Figure 3)_. The value of interaction energy (−14.92 kJ/mol) shows that SO₂ is favorably adsorbed on bare B₁₂P₁₂, but through physisorption. SO₂ interacts with boron phosphide nanocage through O-B bond where oxygen of SO₂ interacts with boron of the nanocage. When SO₂ is adsorbed on M1, M2, M3, and M4 geometry, four geometries named as N1, N2, N3, and N4 are obtained (Figure 3). The values of adsorption energies in N1, N2, N3, and N4 are −69.76 KJ/mol, −9.82 KJ/mol, −104.92 KJ/mol, and −14.87 kJ/mol, respectively (Table 1). The distances of SO₂ from Zn in N1, N2, N3, and N4 are 1.94 Å, 2.86 Å, 2.01 Å, and 2.38 Å, respectively. Among these geometries, N1–N3 has oxygen of SO₂ coordinated to Zn atom, whereas N4 is characterized by the Zn-S bond. The high interaction energy of SO₂ adsorption on Zn in N3 is attributed to chelation of SO₂ with Zn. Interestingly, the values of adsorption energies of SO₂ adsorption on bare and Zn-doped B₁₂P₁₂ shows inverse relation with Zn-decorated B₁₂P₁₂ except N2 geometry. This relation shows that Zn-doped B₁₂P₁₂ are more stable and resists SO₂ adsorption and for N2 geometry reversal is true.

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3.2. Dipole Moment

Pure B₁₂P₁₂ has equal number of boron and phosphorus atoms and show zero dipole moment due to its centrosymmetric nature. Upon decoration of Zn on B₁₂P₁₂ nanocage (M1, M2, M3, and M4), change in dipole moment is observed. Values of dipole moment for M1, M2, M3, and M4 geometries are 2.42 D, 3.24 D, 2.26 D, and 0.61 D. The highest value is counted for M2 geometry. This increase in dipole moment is due to large distance of Zn from BP cage. The vector is pointed away from B₁₂P₁₂ nanocage toward Zn in all geometries (Zn-decorated BP) which is the reason of change in dipole moment after decoration of Zn on BP. Significant change in dipole moment is observed when SO₂ is adsorbed on bare B₁₂P₁₂ (3.08 D). On interaction of SO₂ with N1, N2, N3, and N4 geometries, the dipole moment values decrease (except N4) compared to M1–M4. Values of dipole moment for N1, N2, N3, and N4 are 1.70 D, 2.25 D, 0.53 D, and 5.26 D. This decrease in dipole moment is due to decrease in distance of SO₂ from Zn and higher value of interaction energies except geometry N2 where reversal is true. Dipole moment vector is pointed away from nanocage, and it is toward SO₂ in all SO₂-adsorbed Zn-doped BP geometries (N1–N4).

3.3. Q_NBO

Next, Q_NBO analysis is performed to correlate the charge transfer with dipole moment. The charges of Zn in M1–M4 geometries are 1.004, 0.524, 0.937, and 0.081, respectively. Close analysis reveal lack of any correlation between Q_NBO and dipole moment for Zn-doped B₁₂P₁₂. This lack of correlation in Q_NBO and dipole moment suggested that intensity of charge is not only the factor in deciding the dipole moment rather separation between charges also matters a lot, besides the geometry of the Zn-doped complex itself. So, dipole moment is depending on intensity of charges as well as displacement between Zn and nanocage. Q_NBO charges on SO₂ in SO₂-adsorbed Zn-doped BP is slightly negative which reflects that SO₂ is taking charge from the Zn-doped geometries. Q_NBO charges on N1, N2, N3, and N4 are −0.163, −0.093, −0.152, and −0.147, respectively. This negative charge is due to generation of negative SO₂ atoms (which is attached with Zn transition metal). The trend between dipole moment and Q_NBO is true (consistent) for N1, N2, N3, and N4 (Table 1).

3.4. MEP Analysis

Next, molecular electrostatic potential (MEP) analysis is performed to unveil the change in the properties after decoration of Zn metal and SO₂ adsorption on Zn-doped BP as shown in Figure 4. This analysis also gives relationship between chemical reactivity and charge distribution. Yellow color shows electron-rich area (negative charge), blue color shows electron-deficient area (positive charge), and green color shows mean potential area (neutral charge). Pure B₁₂P₁₂ has equal number of boron and phosphorus atoms, so it shows no charge distribution, or in other words, it is neutral as shown in Figure 4. When SO₂ is adsorbed on BP, the yellow area is shifted on SO₂ which suggested that SO₂ end is an electron-rich end. But metal end shows electropositive charge (blue in color) in Zn-doped complex, whereas the cage shows uniform charge distribution. Similarly, when SO₂ is adsorbed on Zn-decorated B₁₂P₁₂, then charge transfer towards SO₂ occurs on SO₂; yellow color shows negative charge end, blue color on Zn metal shows electropositive nature of transition metal, and cage shows equal charge distribution this trend is consistent with Q_NBO.

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3.5. Electronic Properties

It is seen that decoration of Zn on B₁₂P₁₂ and subsequent SO₂ adsorption on Zn-doped B₁₂P₁₂ brings some changes in the electronic properties of pure B₁₂P₁₂ and Zn-B₁₂P₁₂. Zn decoration on BP causes narrowing of HOMO-LUMO gap which is very vital for conductivity (useful for sensing materials). The following equation shows relationship between HOMO-LUMO energy gap and conductivity [44]:

Here, “K” represents Boltzmann’s constant, and σ represents conductivity. HOMO energies, LUMO energies, Fermi level, and HOMO-LUMO gap are calculated and given in Table 2. Fermi level makes define as the midpoint of HOMO-LUMO gap in molecule at zero Kelvin temperature [45].

Pure B₁₂P₁₂ is a semiconductor with HOMO-LUMO gap of 3.70 eV. Energies of HOMO and LUMO are −6.83 eV and −3.13 eV, respectively, with the Fermi level of −4.98 eV. Upon decoration of Zn (transition metal) on B₁₂P₁₂ nanocage, the energies of both HOMO and LUMO increase which causes narrowing of the HOMO-LUMO gap. M1 has HOMO-LUMO gap of 3.34 eV with the Fermi level of −4.66 eV. Similarly, M2 has HOMO-LUMO gap of 3.09 eV with the Fermi level of −4.71 eV. HOMO-LUMO gaps of M3 and M4 geometries are 2.93 eV and 2.40 eV with the Fermi levels of −4.45 eV and −4.37 eV, respectively. When SO₂ is adsorbed on bare and Zn-doped B₁₂P₁₂, then HOMO-LUMO gaps become narrower as compared to Zn-doped B₁₂P₁₂. SO₂ adsorption on bare B₁₂P₁₂ causes narrowing the HOMO-LUMO to 2.01 eV as compared to 3.70 eV (in pure B₁₂P₁₂). Adsorption of SO₂ on Zn-doped B₁₂P₁₂ increase the conductivity of B₁₂P₁₂ as it causes narrowing of HOMO-LUMO gap. HOMO-LUMO gap values for N1, N2, N3, and N4 are 1.15 eV, 2.51 eV, 1.29 eV, and 2.49 eV with the Fermi level of −5.32 eV, −5.10 eV, −4.82 eV, and −5.19 eV, respectively (Table 2). Energies of HOMOs for N1, N2, N3, and N4 are −5.90 eV, −6.35 eV, −5.47 eV, and −6.43 eV, respectively. Similarly, LUMO energies for N1, N2, N3, and N4 are −4.75 eV, −3.84 eV, −4.18 eV, and −3.94 eV, respectively.

Moreover, frontier molecular orbital shapes also reveal significant information regarding the reactivities. When B₁₂P₁₂ is decorated with transition metal like Zn, then HOMO is shifted to Zn atom. In general, when a metal such as Zn binds with many electronegative atoms present in B₁₂P₁₂ (phosphorus), then electrons from phosphorus causes the outer electron of Zn to be pushed out and more diffuse in nature. This results in increase in the energies of electrons present on Zn. Therefore, HOMO resides on Zn. If we see the frontier molecular orbital shapes of Zn-doped B₁₂P₁₂, then HOMO in all geometries is located on metal which support our notion [46]. LUMO density is also shifted on metal center after adsorption of Zn on B₁₂P₁₂. Therefore, we can say that if LUMO energy decreases, then it shifted to metal center, and if HOMO energy increases, then it shifted to metal center. When we adsorbed SO₂ on bare and Zn-doped B₁₂P₁₂, then HOMO energies increases and HOMO density is shifted on SO₂ and on zinc metal in all SO₂-adsorbed Zn-doped B₁₂P₁₂ geometries. Similarly, LUMO energies decrease in all SO₂-adsorbed Zn-doped B₁₂P₁₂ geometries which causes shifting of LUMO to metal as well as SO₂ as shown in Figure 5.

3.6. Partial Densities of States

Next, partial densities of states analysis is performed to visualize the change in electronic behavior of B₁₂P₁₂ upon adsorption of Zn as well as SO₂ adsorption on bare and Zn-doped B₁₂P₁₂. When Zn is adsorbed on B₁₂P₁₂ (M1, M2, M3, and M4), the HOMO has high density on cage and less density on Zn metal. And, LUMO has equal density on cage and metal. Similarly, when SO₂ is adsorbed on B₁₂P₁₂, then HOMO has high density on cage and less density on SO₂ and LUMO has equal densities on cage and SO₂. However, we SO₂ is adsorbed on Zn-doped B₁₂P₁₂ (N1, N2, N3, and N4) then, HOMO has high density on cage and Zn metal and has less density on SO₂. But LUMO has high density on SO₂ and has less density on B₁₂P₁₂-Zn as shown in Figure 6.

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3.7. Global Indices of Reactivity

Changes in electronic properties of B₁₂P₁₂ after adsorption of Zn and SO₂ are analyzed in terms of global indices of reactivity (Table 3). Different parameters such as ionization potential (I), electron affinity (A), chemical potential (μ), chemical hardness (η), softness (s), and electrophilicity (ω) are discussed in Table 3. Ionization potential is the negative of energy of HOMO and electron affinity is negative of the energy of LUMO, according to Koopman’s theorem. Pristine B₁₂P₁₂ has ionization potential of 6.83 eV with an electron affinity of 3.13 eV. When Zn is placed on pure B₁₂P₁₂, then ionization potential decreases to 6.33 eV (M1), 6.25 eV (M2), 5.92 eV (M3), and 5.57 eV (M4), and electron affinity show mixed behavior to 2.99 eV (M1), 3.16 eV (M2), 2.99 eV (M3), and 3.17 eV (M4) as shown in Table 3. When we adsorbed SO₂ on Zn-doped B₁₂P₁₂, then increase in ionization potential and decrease in electron affinity as compared to pure B₁₂P₁₂ is seen. Electrophilicity tells the reactivity of a molecule or compound. Adsorption of Zn on pure B₁₂P₁₂ increases electrophilicity. But adsorption of SO₂ on pure and Zn-doped B₁₂P₁₂ highly increases the electrophilicity as compared to Zn-doped B₁₂P₁₂. Chemical hardness and softness is directly related to HOMO-LUMO of a compound. A compound is said to be hard in nature if it has large HOMO-LUMO gap and vice versa. Adsorption of Zn on pure B₁₂P₁₂ makes pure B₁₂P₁₂ harder in nature. And adsorption of SO₂ on pure and Zn-doped B₁₂P₁₂ also have same effect except N1 and N3 where reversible is true.

4. Conclusion

We investigate the adsorption of Zn on B₁₂P_12. We find that Zn is strongly adsorbed on B₁₂P_12. Moreover, when we adsorbed SO₂ on Zn-doped B₁₂P₁₂, SO₂ favorably adsorbed on Zn-doped B₁₂P₁₂. The decreasing order of binding energy for SO₂-adsorbed Zn-doped B₁₂P₁₂ is N3 > N1 > N4 > N2. Charge separation occurs when Zn is adsorbed on B₁₂P_12. But small charge separation occurs when SO₂ is adsorbed on Zn-doped B₁₂P_12. When Zn is adsorbed on B₁₂P₁₂, it causes destabilization of HOMO and stabilization of LUMO which causes of narrowing of HOMO-LUMO gap. Similar effect is seen in the case of SO₂ adsorption on Zn-doped B₁₂P₁₂. And SO₂ adsorption on Zn-doped B₁₂P₁₂ increases electrophilicity of the B₁₂P₁₂. At the end, we also performed PDOS to see the change in electronic properties of B₁₂P₁₂ after Zn and SO₂ adsorption.

Data Availability

Electronic supplementary information is provided for the Cartesian coordinates of the optimized structures. Further data used to support the findings of this study are available from the corresponding author upon request.

Conflicts of Interest

The authors declare that they have no conflicts of interest.

Acknowledgments

The authors from Pakistan acknowledge the financial and technical support from the Shakarganj Limited Company Jhang, COMSATS University, Government College University Faisalabad, University of Okara, University of Wah, and Higher Education Commission (HEC) of Pakistan. The author from King Khalid University of Saudi Arabia acknowledges the Deanship of Scientific Research in King Khalid University for funding this work through Grant No. R.G.P.2/17/40.

Supplementary Materials

Cartesian coordinates of the optimized structures B₁₂P₁₂, B₁₂P₁₂-SO₂, B₁₂P₁₂-Zn (M1), B₁₂P₁₂-Zn (M2), B₁₂P₁₂-Zn (M3), B₁₂P₁₂-Zn (M4), B₁₂P₁₂-Zn-SO₂ (N1), B₁₂P₁₂-Zn-SO₂ (N2), B₁₂P₁₂-Zn-SO₂ (N3), and B₁₂P₁₂-Zn-SO₂ (N4). (Supplementary Materials)

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Copyright © 2020 Shahid Hussain et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

Abstract

1. Introduction

2. Computational Methods

3. Results and Discussion

3.1. Adsorption Energies and Bond Lengths

3.2. Dipole Moment

3.3. QNBO

3.4. MEP Analysis

3.5. Electronic Properties

3.6. Partial Densities of States

3.7. Global Indices of Reactivity

4. Conclusion

Data Availability

Conflicts of Interest

Acknowledgments

Supplementary Materials

References

Copyright

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

3.3. Q_NBO